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  • 151.
    Henschel, Henning
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Klöckner, Jan-Peter
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Prosenc, Marc H.
    Computational and structural studies on the complexation of cobalt(II) acetate by water and pyridine2012In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1007, p. 45-51Article in journal (Refereed)
    Abstract [en]

    Four different complexes of the cobalt(II) acetate–pyridine–water system were obtained as dominant species by crystallization from a series of dichloromethane and toluene solutions. The complexes were characterized by terms of X-ray crystal structure determination. Factors in solution properties leading to crystallization of certain complexes are discussed. Furthermore, trends in terms of structure and binding energies in a systematic series of mononuclear cobalt(II) complexes were studied using density functional calculations.

  • 152.
    Henschel, Henning
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Prosenc, Marc H.
    University of Hamburg, Germany.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences. Uppsala University.
    A Density Functional Study on the Factors Governing Metal Catalysis of the Direct Aldol Reaction2011In: Journal of Molecular Catalysis A: Chemical, ISSN 1381-1169, E-ISSN 1873-314X, Vol. 351, p. 76-80Article in journal (Refereed)
    Abstract [en]

    Density functional calculations are employed in the study of the C-C bond formation step of an aldol reaction in presence of a series of metals. Focus was placed on first row d-block metals that have been used in catalysis of direct aldol reactions. The obtained energy profiles are analysed in order to differentiate between factors governing catalysis. Results demonstrate a major influence of d-orbital occupation, and suggest some of the so far less commonly used metals as promising candidates for development of new catalytic systems.

  • 153. Hossain, M. Akhter
    et al.
    Bathgate, Ross A.D.
    Kong, Chze K.R.
    Shabanpoor, Fazel
    Zhang, Suode
    Haugaard-Kedström (published under the name Haugaard-Jönsson), Linda M.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Rosengren, Johan
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Tregear, Geoffrey W.
    Wade, John D.
    Synthesis, conformation, and activity of human insulin-like peptide 5 (INSL5)2008In: ChemBioChem (Print), ISSN 1439-4227, E-ISSN 1439-7633, Vol. 9, no 11, p. 1816-1822Article in journal (Refereed)
    Abstract [en]

    Insulin-like peptide 5 (INSL5) was first identified through searches of the expressed sequence tags (EST) databases. Primary sequence analysis showed it to be a prepropeptide that was predicted to be processed in vivo to yield a two-chain sequence (A and B) that contained the insulin-like disulfide cross-links. The high affinity interaction between INSL5 and the receptor RXFP4 (GPCR142) coupled with their apparent coevolution and partially overlapping tissue expression patterns strongly suggest that INSL5 is an endogenous ligand for RXFP4. Given that the primary function of the INSL5–RXFP4 pair remains unknown, an effective means of producing sufficient quantities of this peptide and its analogues is needed to systematically investigate its structural and biological properties. A combination of solid-phase peptide synthesis methods together with regioselective disulfide bond formation were used to obtain INSL5. Both chains were unusually resistant to standard synthesis protocols and required highly optimized conditions for their acquisition. In particular, the use of a strong tertiary amidine, DBU, as Nα-deprotection base was required for the successful assembly of the B chain; this highlights the need to consider incomplete deprotection rather than acylation as a cause of failed synthesis. Following sequential disulfide bond formation and chain combination, the resulting synthetic INSL5, which was obtained in good overall yield, was shown to possess a similar secondary structure to human relaxin-3 (H3 relaxin). The peptide was able to inhibit cAMP activity in SK-N-MC cells that expressed the human RXFP4 receptor with a similar activity to H3 relaxin. In contrast, it had no activity on the human RXFP3 receptor. Synthetic INSL5 demonstrates equivalent activity to the recombinant-derived peptide, and will be an important tool for the determination of its biological function.

  • 154. Hossain, M. Akhter
    et al.
    Bathgate, Ross A.D.
    Rosengren, K. Johan
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Shabanpoor, Fazel
    Zhang, Suode
    Lin, Feng
    Tregear, Geoffrey W.
    Wade, John D.
    The structural and functional role of the B-chain C-terminal arginine in the relaxin-3 peptide antagonist, R3(B Delta 23-27)R/I5.2009In: Chemical Biology and Drug Design, ISSN 1747-0277, E-ISSN 1747-0285, Vol. 73, no 1, p. 46-52Article in journal (Refereed)
    Abstract [en]

    Relaxin-3, a member of the insulin superfamily, is involved in regulating stress and feeding behavior. It is highly expressed in the brain and is the endogenous ligand for the receptor RXFP3. As relaxin-3 also interacts with the relaxin receptor RXFP1, selective agonists and antagonists are crucial for studying the physiological function(s) of the relaxin-3/RXFP3 pair. The analog R3(B Delta 23-27)R/I5, in which a C-terminally truncated human relaxin-3 (H3) B-chain is combined with the INSL5 A-chain, is a potent selective RXFP3 antagonist and has an Arg residue remaining on the B-chain C-terminus as a consequence of the recombinant protein production process. To investigate the role of this residue in the RXFP3 receptor binding and activation, the analogs R3(B Delta 23-27)R/I5 and R3(B Delta 23-27)R containing the B-chain C-terminal Arg as well as R3(B Delta 23-27)/I5 and R3(B Delta 23-27), both lacking the Arg, were chemically assembled and their secondary structure and receptor activity assessed. The peptides generally had a similar conformation but those with the extra Arg residue displayed a significantly increased affinity for the RXFP3. Interestingly, in contrast to R3(B Delta 23-27)R and R3(B Delta 23-27)R/I5, the peptide R3(B Delta 23-27) is a weak agonist. This suggests that the C-terminal Arg, although increasing the affinity, alters the manner in which the peptide binds to the receptor and thereby prevents activation, giving R3(B Delta 23-27)R/I5 its potent antagonistic activity.

  • 155. Hossain, M. Akhter
    et al.
    Rosengren, Johan
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Haugaard-Kedström (published under the name Haugaard-Jönsson), Linda M.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Zhang, Suode
    Layfield, Sharon
    Ferraro, Tania
    Daly, Norelle L.
    Tregear, Geoffrey W.
    Wade, John D.
    Bathgate, Ross A.D.
    The A-chain of the human relaxin family peptides has distinct roles in the binding and activation of the different relaxin family peptide receptors2008In: Journal of Biological Chemistry, ISSN 0021-9258, E-ISSN 1083-351X, Vol. 283, no 25, p. 17287-17297Article in journal (Refereed)
    Abstract [en]

    The relaxin peptides are a family of hormones that share a structural fold characterized by two chains, A and B, that are cross-braced by three disulfide bonds. Relaxins signal through two different classes of G-protein-coupled receptors (GPCRs), leucine-rich repeat-containing GPCRs LGR7 and LGR8 together with GPCR135 and GPCR142, now referred to as the relaxin family peptide (RXFP) receptors 1-4, respectively. Although key binding residues have been identified in the B-chain of the relaxin peptides, the role of the A-chain in their activity is currently unknown. A recent study showed that INSL3 can be truncated at the N terminus of its A-chain by up to 9 residues without affecting the binding affinity to its receptor RXFP2 while becoming a high affinity antagonist. This suggests that the N terminus of the INSL3 A-chain contains residues essential for RXFP2 activation. In this study, we have synthesized A-chain truncated human relaxin-2 and -3 (H2 and H3) relaxin peptides, characterized their structure by both CD and NMR spectroscopy, and tested their binding and cAMP activities on RXFP1, RXFP2, and RXFP3. In stark contrast to INSL3, A-chain-truncated H2 relaxin peptides lost RXFP1 and RXFP2 binding affinity and concurrently cAMP-stimulatory activity. H3 relaxin A-chain-truncated peptides displayed similar properties on RXFP1, highlighting a similar binding mechanism for H2 and H3 relaxin. In contrast, A-chain-truncated H3 relaxin peptides showed identical activity on RXFP3, highlighting that the B-chain is the sole determinant of the H3 relaxin-RXFP3 interaction. Our results provide new insights into the action of relaxins and demonstrate that the role of the A-chain for relaxin activity is both peptide- and receptor-dependent. 

  • 156. Hossain, M. Akhter
    et al.
    Rosengren, K. Johan
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Zhang, Suode
    Bathgate, Ross A.D.
    Tregear, Geoffrey W.
    van Lierop, Bianca J.
    Robinson, Andrea J.
    Wade, John D.
    Solid phase synthesis and structural analysis of novel A-chain dicarba analogs of human relaxin-3 (INSL7) that exhibit full biological activity2009In: Organic and biomolecular chemistry, ISSN 1477-0520, E-ISSN 1477-0539, Vol. 7, no 8, p. 1547-1553Article in journal (Refereed)
    Abstract [en]

    Replacement of disulfide bonds with non-reducible isosteres can be a useful means of increasing the in vivo stability of a protein. We describe the replacement of the A-chain intramolecular disulfide bond of human relaxin-3 (H3 relaxin, INSL7), an insulin-like peptide that has potential applications in the treatment of stress and obesity, with the physiologically stable dicarba bond. Solid phase peptide synthesis was used to prepare an A-chain analogue in which the two cysteine residues that form the intramolecular bond were replaced with allylglycine. On-resin microwave-mediated ring closing metathesis was then employed to generate the dicarba bridge. Subsequent cleavage of the peptide from the solid support, purification of two isomers and their combination with the B-chain via two intermolecular disulfide bonds, then furnished two isomers of dicarba-H3 relaxin. These were characterized by CD spectroscopy, which suggested a structural similarity to the native peptide. Additional analysis by solution NMR spectroscopy also identified the likely cis/trans form of the analogs. Both peptides demonstrated binding affinities that were equivalent to native H3 relaxin on RXFP1 and RXFP3 expressing cells. However, although the cAMP activity of the analogs on RXFP3 expressing cells was similar to the native peptide, the potency on RXFP1 expressing cells was slightly lower. The data confirmed the use of a dicarba bond as a useful isosteric replacement of the disulfide bond.

  • 157.
    Hosseinpourpia, Reza
    et al.
    Linnaeus University, Faculty of Technology, Department of Forestry and Wood Technology. Linnaeus University.
    Adamopoulos, Stergios
    Linnaeus University, Faculty of Technology, Department of Forestry and Wood Technology.
    Eceiza, Arantxa
    University of the Basque Country UPV/EHU, Spain.
    Thermal stability and water vapor sorption of wheat starch modified with isocyanate functional groups2019In: 7th International Conference on Biobased and Biodegradable Polymers (BIOPOL), 17-19th June 2019, Stockholm, Sweden, KTH , 2019Conference paper (Refereed)
    Abstract [en]

    Wheat starch polymer was modified through the unequal reactivity of isocyanate groups in isophorone diisocyanate (IPDI) monomer. Fourier transform infrared spectroscopy (FTIR) and 13C nuclear magnetic resonance (13C NMR) confirmed the presence of both urethane and isocyanate functionalities in the modified polymer. Thermal stability and water vapor sorption properties of the modified polymer were evaluated by means of thermogravimetric analysis (TGA) and auto-dynamic vapor sorption (AVS) method, respectively. The results indicated that the modified starch polymer showed a better thermal stability (e.g. higher temperature at maximum weight loss) compared to the unmodified one. Water vapor sorption of starch polymer was considerably reduced after modification with IPDI monomer.

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  • 158.
    Hosseinpourpia, Reza
    et al.
    Linnaeus University, Faculty of Technology, Department of Forestry and Wood Technology. University of Göttingen, Germany.
    Adamopoulos, Stergios
    Linnaeus University, Faculty of Technology, Department of Forestry and Wood Technology.
    Holstein, Nonna
    University of Göttingen, Germany.
    Mai, Carsten
    University of Göttingen, Germany.
    Dynamic vapour sorption and water-related properties of thermally modified Scots pine (Pinus sylvestris L.) wood pre-treated with proton acid2017In: Polymer degradation and stability, ISSN 0141-3910, E-ISSN 1873-2321, Vol. 138, p. 161-168Article in journal (Refereed)
    Abstract [en]

    This study investigates the effect of proton acid pre-treatment and subsequent thermal modification at relatively low temperatures (up to 180 °C) on wood with respect to dimensional stability and water vapour sorption properties. The effects are compared to those of solely thermally-modified wood at higher temperatures (up to 250 °C). Scots pine sapwood (P. sylvestris L.) was impregnated with a proton acid or demineralised water, and subsequently, thermally modified to various mass losses (ML). Acid pre-treatment and thermal modification improved the dimensional stability and reduced the equilibrium moisture content (EMC) until certain ML. Excess surface work (ESW) obtained from vapour sorption studies indicated that, at comparable ML, the acid pre-treatment reduced the available sorption sites as compared to sole thermal treatment. Samples pre-treated with acid also showed stronger decreasing courses of EMC- and ESW-ratios than sole thermally modified ones. This was attributed to degradation of amorphous wood polymers and a stiffer matrix due to cross-linking of the cell wall polymers as a consequence of acid pre-treatment. Electron spin resonance (ESR) analysis indicated that acid pre-treatment did not enhance the concentration of phenoxy radicals, whereas thermally modified wood showed a considerably higher concentration of phenoxy radicals, suggesting that high radical density cannot be used as an indicator for high matrix stiffness.

  • 159.
    Hosseinpourpia, Reza
    et al.
    Linnaeus University, Faculty of Technology, Department of Forestry and Wood Technology. Georg-August-University, Germany.
    Adamopoulos, Stergios
    Linnaeus University, Faculty of Technology, Department of Forestry and Wood Technology.
    Mai, Carsten
    Georg-August-University, Germany.
    Effects of acid pre-treatments on the swelling and vapor sorption of thermally modified Scots pine (Pinus sylvestris L.) wood2018In: BioResources, ISSN 1930-2126, E-ISSN 1930-2126, Vol. 13, no 1, p. 331-345Article in journal (Refereed)
    Abstract [en]

    Scots pine sapwood samples were pre-treated with a Lewis acid (AlCl3) and a combination of Lewis and protonic acids (AlCl3 and H2SO4), and were subsequently exposed to respective temperatures of 180 °C and 120 °C for establishing a comparable mass loss with those impregnated with demineralized water and solely thermally modified at 220 °C. Water impregnated samples dried at 120 °C also served as controls. The swelling behavior of all wood samples was examined with respect to maximum swelling in water, anti-swelling efficiency (ASE), shrinkage, and dynamic water vapor sorption at relative humidity ranges of 0% to 95%. The thermal modification at 220 °C diminished swelling and moisture adsorption, and also reduced moisture increment and decrement compared with the unmodified control. However, it was less obvious than both acid pre-treated samples. Excess surface work and Hailwood-Horrobin results calculated from water vapor sorption studies demonstrated that, at comparable mass loss, the available sorption sites were reduced to a greater extent by Lewis acid and combination of Lewis and protonic acids pre-treatment than the sole thermal treatment. This was attributed to more pronounced degradation of polysaccharides, mainly hemicelluloses and amorphous parts of cellulose, and to cross-linking of cell wall polymers due to the acid pre-treatments.

  • 160.
    Hosseinpourpia, Reza
    et al.
    Linnaeus University, Faculty of Technology, Department of Forestry and Wood Technology.
    Adamopoulos, Stergios
    Linnaeus University, Faculty of Technology, Department of Forestry and Wood Technology.
    Parsland, Charlotte
    Linnaeus University, Faculty of Technology, Department of Built Environment and Energy Technology.
    Utilization of different tall oils for improving the water resistance of cellulosic fibers2019In: Journal of Applied Polymer Science, ISSN 0021-8995, E-ISSN 1097-4628, Vol. 136, no 13, article id 47303Article in journal (Refereed)
    Abstract [en]

    This study was conducted to assess the effect of the pulping by-products crude tall oil (CTO), distilled tall oil (DTO), andtall oil fatty acid (TOFA) on dynamic water vapor sorption behavior, interfiber strength, and thermal stability of cellulosic paper-sheets.The results were compared against those obtained in cellulose papers treated with the conventional petroleum-derived hydrophobicagent hydrowax and in untreated ones. The tall oil treatments caused strong reduction in equilibrium moisture content of the paper-sheets during adsorption and desorption runs. The same trend was noticed for the hydrowax-treated papers, however, it was lesspronounced than the CTO-treated and DTO-treated samples in the relative humidity range of 75–95%. The sorption hysteresis was con-siderably decreased after the treatments. The ultimate dry-tensile strengths of the paper-sheets were significantly reduced by TOFA andhydrowax treatments, while CTO and DTO showed comparable strength as that of untreated control. The ultimate wet-strengths of thepaper-sheets were improved after the treatments. The thermal stability of the specimens was improved by the tall oil treatments, and thehydrowax-treated samples illustrated lower degradation temperature than the untreated control. The results are promising for the use oftall oils as alternative hydrophobic agents of cellulosicfiber-based products, such as wood panels and paper packaging.

  • 161.
    Hosseinpourpia, Reza
    et al.
    Linnaeus University, Faculty of Technology, Department of Forestry and Wood Technology.
    Echart, Arantzazu Santamaria
    University of the Basque Country UPV/EHU, Spain.
    Adamopoulos, Stergios
    Linnaeus University, Faculty of Technology, Department of Forestry and Wood Technology.
    Gabilondo, Nagore
    University of the Basque Country UPV/EHU, Spain.
    Eceiza, Arantxa
    University of the Basque Country UPV/EHU, Spain.
    Modification of Pea Starch and Dextrin Polymers with Isocyanate Functional Groups2018In: Polymers, ISSN 2073-4360, E-ISSN 2073-4360, Vol. 10, no 9, article id 939Article in journal (Refereed)
    Abstract [en]

    Pea starch and dextrin polymers were modified through the unequal reactivity of isocyanate groups in isophorone diisocyanate (IPDI) monomer. The presence of both urethane and isocyanate functionalities in starch and dextrin after modification were confirmed by Fourier transform infrared spectroscopy (FTIR) and 13C nuclear magnetic resonance (13C NMR). The degree of substitution (DS) was calculated using elemental analysis data and showed higher DS values in modified dextrin than modified starch. The onsets of thermal degradation and temperatures at maximum mass losses were improved after modification of both starch and dextrin polymers compared to unmodified ones. Glass transition temperatures (Tg) of modified starch and dextrin were lower than unmodified control ones, and this was more pronounced in modified dextrin at a high molar ratio. Dynamic water vapor sorption of starch and dextrin polymers indicated a slight reduction in moisture sorption of modified starch, but considerably lower moisture sorption in modified dextrin as compared to that of unmodified ones.

  • 162.
    Hulteberg, Christian
    et al.
    Biofuel-Solution i Malmö AB ( Lund University/ Chemical Engineering) .
    Brandin, Jan
    Linnaeus University, Faculty of Science and Engineering, School of Engineering. Biofuel-Solution i Malmö AB.
    Method for Hydrogenating 1,2-Unsaturated Carbonylic Compounds2011Patent (Other (popular science, discussion, etc.))
    Abstract [en]

    Disclosed is a method of hydrogenating an1,2-unsaturated carbonylic compound to obtain the corresponding saturated carbonylic compound in the presence of a palladium catalyst with heterogeneous distribution of palladium

  • 163.
    Hulteberg, Christian
    et al.
    Lund University.
    Leveau, Andreas
    Biofuel-Solution AB, Limhamn.
    Brandin, Jan
    Biofuel-Solution AB, Limhamn.
    Pore Condensation i Glycerol Dehydration2013In: Topics in catalysis, ISSN 1022-5528, E-ISSN 1572-9028, Vol. 56, no 9-10, p. 813-821Article in journal (Refereed)
    Abstract [en]

    Pore condensation followed by polymerizationis proposed as an explanatory model of several observationsreported in the literature regarding the dehydration ofglycerol to acrolein. The major conclusion is that glycerolpore condensation in the micro- and mesopores, followedby polymerization in the pores, play a role in catalystdeactivation.

  • 164.
    Hussain, Javed
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Rational Design and Assessment of Oseltamivir Imprinted Polymers: Correlation of Experimental and Computational Studies2012Independent thesis Advanced level (degree of Master (Two Years)), 40 credits / 60 HE creditsStudent thesis
  • 165.
    Höckergård, Annica
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    The Freeze-Thaw Stability of Mayonnaise and the Effect of Octenyl Succinic Anhydride ModifiedStarch as Emulsifier2011Independent thesis Advanced level (degree of Master (One Year)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    Mayonnaise is a very popular food emulsion, traditionally made out of water, oil, hen egg yolk and vinegar, throughout the world. However, the quality is often reduced by separation when exposed to environmental stress, such as freeze-thawing which is an issue during transportation through regions of varying climates. The egg yolk proteins in the mayonnaise fail to keep the emulsion stable, thus limiting the freeze-thaw stability for longer time periods. Starches which are hydrophobically modified by octenyl succinic anhydride (OSA-starch) could generate a more freeze-thaw stable emulsion due to their higher molecular weight which generates a thicker layer on the oil droplets if adsorbed. The purpose of this master thesis was to investigate how freeze-thaw stability in mayonnaise could be increased and whether OSA-starch could provide a stabilizing effect in this context. The different parameters investigated included the size of the tubes in which the emulsions were frozen, pH at the time of emulsification, the amount and type of oil, preprocessing and amount of OSA-starch as well as the amount and type of egg yolk powder. Emulsions were prepared according to a standardized method, freeze-thawed and analyzed visually and in a microscope. The surface load of OSA-starch and egg yolk proteins at the interface of emulsions was determined according to the method of Aman (1994) and with BCA protein assay. Large variations were observed, thus limiting the possibility to draw conclusions from these results.Mayonnaise with rapeseed oil showed lower freeze-thaw stability than sunflower oil, most likely because of its tendency to form large ƒÀ-crystals in combination with having a higher degree of solid fat at -25‹C. Decreased oil content in mayonnaise generated higher freeze-thaw stability, probably because of lower collision frequency of the oil droplets. The size of the tubes used in this study did not appear to affect the freeze-thaw stability. An emulsion prepared at pH 3.5 showed a higher surface load of OSA-starch and egg yolk proteins but no increased freeze-thaw stability. This could potentially be explained with the surface layer being too thin or that OSA-starch just does not increase the freeze-thaw stability. An emulsion prepared with OSA-starch as the sole emulsifier demonstrated an increased surface load of OSA-starch at both pH 6.5 and 3.5 and maintained freeze-thaw stable after 7 days in the freezer. One possible explanation to these results is the lack of competitive adsorption from egg yolk proteins and the fact that the system is less complex with fewer components. In conclusion, a 56 % emulsion with OSA-starch as the sole emulsifier resulted in a very stable emulsion. It is without doubt that o/w emulsions stabilized with egg yolk is a very complex system. More research concerning egg yolk and its behavior during emulsifying and freeze-thawing of o/w emulsions is of great interest as it could generate new solutions and innovations in the production of food emulsions.

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  • 166.
    Jansson, Lina
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Kartläggning av släppmedel: Vilken lipidsammansättning ger optimal släppförmåga när anslag bakas i formar och kapslar?2016Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
  • 167.
    Janusz, Anna
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Studies on a plant-based, high protein fruit beverage2016Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    Introduction and Background Aventure AB has created a "between-meal beverage" with high protein and energy content aimed at older and/or physically active individuals. Aventure AB wished to transform this high energy drink to a plant-based product, because of the growing trend of plant-based diets. Aim The aim of this project was to replace the protein source in the beverage ”Skaka & smaka - strawberry taste”, while maintaining good flavour and texture. The original beverage contains whey protein, which was to be replaced with a vegetable source. Materials and methods A new plant-based beverage was developed from the original recipe. Four different alternative protein sources were added and evaluated with regard to taste, visual look, pH, dry matter, viscosity, brix, protein and energy content. To beverages based on different protein sources, four different juice concentrates were added in varying combinations and concentrations. Aromas were also added and a change of the fruit-purée recipe was made. The salt concentration was modified. The final product was evaluated through a consumer sensory analysis at a sports centre in Lund. The participants were asked to judge it by first impression, colour, odour, flavour, texture and overall impression on a 9-point hedonic scale. 76 individuals participated and compared the original beverage with the new plant-based one. Results and Discussion A beverage containing pea protein with a combination of a new fruit purée with a reduced amount of strawberries but an increased amount of bananas was selected as the most promising candidate. Further improvement of this beverage included addition of a juice concentrate mixture (6 mL/100 g), containing 50 % apple concentrate + 50 % lime concentrate. The salt content in the beverage was 0.03 g salt/100 g beverage. The sensory analysis revealed a significant difference regarding the first impression and flavour in favour of the original beverage, while a significant difference in colour appeared in favour of the new one containing pea protein. 19.6 % of the participating women, and 22.5 % of the men claimed that they would buy the new plant-based beverage. Conclusion A plant-based version of Skaka & smaka has been developed, and the sensory analysis indicates that the new product has potential on today's market. However, the beverage requires further development to satisfy all the needs within the target group.

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  • 168.
    Jha, Sanjiv K.
    et al.
    East Cent Univ, USA;Univ Southern Mississippi, USA;US Army Corps Engineers, USA.
    Roth, Michael
    Univ Southern Mississippi, USA.
    Todde, Guido
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Buchanan, J. Paige
    US Army Corps Engineers, USA.
    Moser, Robert D.
    US Army Corps Engineers, USA.
    Shukla, Manoj K.
    US Army Corps Engineers, USA.
    Subramanian, Gopinath
    Univ Southern Mississippi, USA.
    Role of Stone-Wales defects or the interfacial interactions among graphene, carbon nanotubes, and Nylon 6: A first-principles study2018In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 149, no 5, article id 054703Article in journal (Refereed)
    Abstract [en]

    We investigate computationally the role of Stone-Wales (SW) defects on the interfacial interactions among graphene, carbon nanotubes (CNTs), and Nylon 6 using density functional theory (DFT) and the empirical force-field. Our first-principles DFT calculations were performed using the Quantum ESPRESSO electronic structure code with the highly accurate van der Waals functional (vdW-DF2). Both pristine and SW-defected carbon nanomaterials were investigated. The computed results show that the presence of SW defects on CNTs weakens the CNT-graphene interactions. Our result that CNT-graphene interaction is much stronger than CNT-CNT interaction indicates that graphene would be able to promote the dispersion of CNTs in the polymer matrix. Our results demonstrate that carbon nanomaterials form stable complexes with Nylon 6 and that the van der Waals interactions, as revealed by the electronic charge density difference maps, play a key stabilizing role on the interfacial interactions among graphene, CNTs, and Nylon 6. Using the density of states calculations, we observed that the bandgaps of graphene and CNTs were not significantly modified due to their interactions with Nylon 6. The Young's moduli of complexes were found to be the averages of the moduli of their individual constituents. Published by AIP Publishing.

  • 169.
    Jisser, Hanna
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    D-vitamin och Fysisk Aktivitet: Hur frekvent och på vilket sätt bör kvinnor efter menopaus rekommenderas vara fysiskt aktiva för att upprätthålla en adekvat D-vitaminstatus?2016Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    The aim of this study was to investigate the frequency and duration of physical activity required to maintain adequate vitamin D status in postmenopausal women. PubMed was used as a search tool for assessing relevant information about theory, concept and methods. Mesh-filter was applied in order to narrow down the search area to physical activity and its use in a therapeutic purpose. Seven articles in total were considered relevant for evaluating the purpose of the study. Among the seven articles, six were analytical cross sectional studies and one study was a randomized control trial. The investigations present associations between vitamin D and physical function, muscle-strength, fall and fracture, BMD and duration of physical activity, which is also correlated to increased sun exposure. However, cross sectional study alone are limited in terms of their causality. The associations observed mainly predict the expected effect of a certain parameter. Based on these facts, it would be interesting to investigate the effects of physical activity on vitamin D assessing epidemiologic and clinical methods in order to acquire short-term results. Adequate information regarding the relevancy of physical activity on vitamin D status today appears inadequate to support distinct recommendations on this topic.

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  • 170.
    Johansson, Cecilia
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Reproducerbarhet av fetthalt enligt van Gulik, undersökning av Volhard-metoden samt proten- och vattenhaltbestämningar på ost: Analyser av Emåmejeriets ost Hagelsrum Kloster 31 % och 15 %2016Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
  • 171.
    Johansson, Ida
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Isolering av Bacillus samt utvärdering av dess fettnedbrytande förmåga i avloppsvatten från fettavskiljare vid skolkök2014Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    The high content of fats and oils in wastewater from restaurants and school kitchens is a problem because of their ability to block pipes and sewer lines. They can also integrate with the biological processes at the wastewater treatment plant and reduce its effectivity. Grease separators are often installed to decrease these problems. The gradual accumulation of fat in grease separators occurs with the development of a grease cap and together with a high organic load and a high concentration of solid particles there will be an anaerobic environment. This often leads to the production of hydrogen sulphide which is toxic and contributes to an unpleasant odor. To solve these problems the potential of biotreatment of grease separators is studied.

    The aim of this study was to investigate the potential of using biotreatment in grease separators. This was performed through characterization of the wastewater and the grease cap content in three different grease separators from different schools and through isolation of lipase active Bacillus sp. and evaluation of their fat degrading ability in wastewater in primarily aerobic respectively anaerobic environment. 

    The results of the degradation test indicate that the adding of bacteria to wastewater will increase the reduction of biodegradable material and that a primarily aerobic environment is important for the degradation of fat and the reduction of the unpleasant odor.

    The result also indicates that isolate R contributed to an important degradation of biodegradable material and that it was one of the isolates that had the least reduction of bacteria after incubation. It would have been desirable to evaluate their fat degrading ability but the content of fat in the samples was too high so they were described as >5000 mg/ l and no degradation could be observed.

    There is a need of further studies of the bacterial flora in grease separators to receive more knowledge about it and to find efficient fat degrading bacteria that positively could integrate with the existing bacterial flora and be used in effective bio treatment of grease separators. 

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  • 172.
    Johansson, Linn
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Trace Element Levels in Scalp Hair from Adolescents in Río Negro, Argentina: Link to Environmental and Dietary Factors2011Independent thesis Advanced level (degree of Master (One Year)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    This study provides an insight into a provincial region of a developing country, namely Río Negro, Argentina and possible links between diet, environmental factors (especially water quality) and human health. Measuring levels of trace elements in scalp hair is a known method for assessing nutritional status. Levels of Ca, Fe, Mg, K, Na, As, Cr, Co, Cu, I, Mn, Mo, Ni, Se, V, Zn, Al, Cd, Pb, Rb and Hg in scalp hair from adolescents of the age 14 to 18 years in a rural and an urban population of Río Negro were analysed by inductively coupled plasma mass spectroscopy (ICP-MS). The hypothesis is that levels of trace elements reflect lifestyle factors such as smoking, beverage and food selection and consumption patterns and are directly linked to dehydration and could be associated with future health problems. Furthermore, environmental factors, such as (i) indecent water systems and governmental subsidised food in the rural/urban population, and (ii) ingestion or inhalation of arsenic (from naturally high sources of water, dust and foodstuffs) may also be linked to present and future health problems. The relationship between environmental and dietary factors could be implicated with the onset of diseases such as diabetes type II, obesity or hypothyroidism. The results show that both study populations in the region are exposed to several trace elements in exceedingly high amounts such as As and Mn through tap water which may induce cancers. Also, regular soft drink consumption is associated with low Cr level in this population. Evidence was not obtained for assessing potential dehydration. In terms of understanding the relationship between these factors, methods for assessing dehydration and dietary consumption need to be perfected, and other demographic issues and methods for quantifying obesity and health status will require further research.

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  • 173.
    Johansson, Madeleine
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Fastställning av syrahalten i KRAV-märkt jordgubbsglass2015Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    Lejonet och Björnen is an ice-creamproducing company. Working to substitute some oftheir non-organic ice creams for their organic equivalents, which contain only naturalingredients and no additives. One of the changes is the exchange of syntheticemulsifiers to egg yolk. The amount of sugar has been increased and the amount ofstrawberry puree decreased to maintain the freezing point and avoid an icy product. To compensate for the lowered strawberry content, strawberry jam has been added and these changes have resulted in a product too sweet, with a weak strawberry taste, that gives away the sensation of eating jam. The aim of this study was to determine if the amount of sugar was too high relative to the acidity and the hypothesis was that the sweetness could be lowered by reducing the amount of added sugar and add lemon juice. The titratable acidity (TA) of the citric acid containing ingredients and the different ice-cream batches was determined. The correlation between the acidity and added lemon juice was also determined and it was found that addition of 3,5 g(juice)/L(icecream) resulted in an increase in the citric acid content with 0,3 g(citric acid)/L(ice-cream). Beacuse of some irregularities, more tests are needed to confirm these results. Accordning to the consumer test “just about right” the product is still to sweet and it seems like the taste of lemon competes with the strawberry taste and there for resulting in a lowered strawberry intensity. Two new recipes was tested and the participants evaluated the sweetness, acidity, strawberry intensity and the ice-cream as a whole. The hypothesis of reducing the amount of added sugar and adding lemonjuice for acchiving a better taste with a lowered sweetness seems to be corret, according to the consumertest. Further development is needed before the organic ice cream can substitute the non-organic one. The sweetness need to be reduced and the acidity increased even more. My recommendation is to look over the recepie for the added strawberry jam.

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  • 174.
    Jonson, Bo
    Växjö University, Faculty of Mathematics/Science/Technology, School of Technology and Design.
    Devitrification and dilatometric properties of low Tg silicate glasses2007In: ICG 2007: XXI International Congress on Glass, ICG , 2007, p. 320-Conference paper (Refereed)
    Abstract [en]

    This study was made in order to investigate the possibilities to substitute lead oxide in glasses suitable to be used as enamels, i e low temperature softening glasses with the ability to be sealed to other glasses by fusing at temperatures of less than 520 - 540 C.

    The glass system chosen for the study can in general terms be described with the mole fractions: 0.25 R´2O – 0.15 R´´O/R´´´2O3 – 0.60SiO2. Among the investigated elements, data for R´= Li, Na, K; R´´= Ba, Sr, Zn, R´´´= B, Al, Bi will be reported.

    Glasses containing higher mole fractions of Li2O were found to devitrify when they were subject to a thermal treatment typical for the one used when fusing enamels. The devitrification characteristics expressed as crystallization temperature and liquidus temperature has been monitored by DSC and gradient furnace thermal analysis. The formed crystalline phases were identified by XRD.

    Thermal expansion () and Tg data were derived from dilatometry. Typical values found are thermal expansion ranging from 11 – 14 * 10-6 K-1 and glass transition temperatures between 410 – 460 C. Measured data could be fitted to the chemical formulation by multiple regression calculation methods in the general equation format: (, Tg) = K +  (cR * fR) in which K = constant, c = oxide mole fraction and f = oxide specific factor. The statistical analysis correlation coefficients (R2) were typically around 0,9.

  • 175.
    Jonsson, Liza
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Utveckling av en fiberberikad probiotisk fruktdryck2014Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    The purpose of this study was to investigate whether resistant maltodextrin is suitable as a fiber source in the probiotic fruit drink ProViva Mango without affecting the probiotic bacterium Lactobacillus plantarum 299v, viscosity or the sensory experience of the drink. Resistant maltodextrin is produced from hydrolyzed corn starch and is classified as a soluble dietary fiber. It is relatively resistant to digestion in the small intestine, where approximately 10% can be broken down, 50% can be fermented in the colon by the intestinal flora and 40 % is excreted in the faeces. Resistant maltodextrin has several important qualities when it comes to food processing. When added in a product, it does not affect the viscosity or taste and it is heat and acid stable. Three different fiber levels were added to ProViva Mango; 5 g, 10 g and 15 g/350 ml and they were compared against a reference beverage without added fiber. ProViva has a shelf life of 30 days and therefore analyses were planned to be performed at day 1 and after 15 and 32 days. Due to lack of time analyses were only performed at day 1 and 15. The study showed that resistant maltodextrin did not affect the viscosity or the probiotic bacteria L. plantarum 299v. The sensory analysis evaluated five different parameters: sweetness, fruitiness, grittiness, mouth feel and appearance. At day 1 and 15 there was no experienced significant difference between the fiber-enriched drinks and the reference drink in the evaluated sensory parameters. Brix test showed that the percentage of sugars increased with increasing fiber content. The conclusion of the study is that adding resistant maltodextrin to ProViva Mango doesn’t affect the physiological properties of ProViva. To obtain the same nutritional value as a standard ProViva Mango, the amount added sugar needs to be adjusted so that the amount of total sugars remain at the same level as the standard.

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    Utveckling av en fiberberikad probiotisk fruktdryck
  • 176.
    Jönsson, Daniel
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Evaluation of Rate Constants from Protein-Ligand Interactions with Weak Affinity Chromatography2012Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    The paradigm of drug discovery have been to find the strongest possible binder to the target by high-throughput screening (HTS) but high affinity interactions are related to low kinetic off rates and thus result in severe side-effects and non-approved drugs. Lead molecules working in a transient manner (KD > µM) will allow for rapid off rates and possibly less side-effects. In this study the peak profile method applied to weak affinity chromatography (WAC) was evaluated as a simple way to provide the kinetics of the interaction and thereby allowing for high-throughput determinations. In the peak profile formula all band-broadening effects except the stationary mass transfer is subtracted which simplifies the calculations for the kinetics of the interaction tremendously. The technique was evaluated by screening of 3 different benzamidines at 3 linear flow-rates using zonal chromatography and human α-thrombin as immobilized target protein. The kinetics of the interaction could unfortunately not be determined. This was possibly due to the flow-rates not being high enough as indicated by a low critical ratio (η < 1). Higher flow-rates would increase the contribution to band-broadening due to kinetic effects but would also require more precise estimation of peak variance.

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    Evaluation of Rate Constants from Protein-Ligand Interactions with Weak Affinity Chromatography
  • 177.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Molekylmodellering. En litteraturstudie över dess användning i högre kemiutbildning2013In: Universitetspedagogik i praktiken: Sexton lärartexter om pedagogisk utveckling / [ed] Henrik Hegender & Martin Stigmar, Växjö: Linnaeus University , 2013, p. 161-173Chapter in book (Other academic)
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    Universitetspedagogik i praktiken
  • 178.
    Karlsson, Björn C. G.
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Friedman, Ran
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Dilution of whisky - the molecular perspective2017In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 7, no 6489Article in journal (Refereed)
    Abstract [en]

    Whisky is distilled to around 70% alcohol by volume (vol-%) then diluted to about 40 vol-%, and often drunk after further slight dilution to enhance its taste. The taste of whisky is primarily associated with amphipathic molecules, such as guaiacol, but why and how dilution enhances the taste is not well understood. We carried out computer simulations of water-ethanol mixtures in the presence of guaiacol, providing atomistic details on the structure of the liquid mixture. We found that guaiacol is preferentially associated with ethanol, and, therefore, primarily found at the liquid-air interface in mixtures that contain up to 45 vol-% of ethanol. At ethanol concentrations of 59 vol-% or higher, guaiacol is increasingly surrounded by ethanol molecules and is driven to the bulk. This indicates that the taste of guaiacol in the whisky would be enhanced upon dilution prior to bottling. Our findings may apply to other flavour-giving amphipathic molecules and could contribute to optimising the production of spirits for desired tastes. Furthermore, it sheds light on the molecular structure of water-alcohol mixtures that contain small solutes, and reveals that interactions with the water may be negligible already at 89 vol-% of ethanol.

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  • 179.
    Karlsson, Björn C. G.
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Olsson, Gustaf D.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Friedman, Ran
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Rosengren, Annika M.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Henschel, Henning
    Division of Atmospheric Sciences, Department of Physics, University of Helsinki, P.O. Box 64, Helsinki, Finland.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    How warfarin’s structural diversity influences its phospholipid bilayer membrane permeation2013In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 117, no 8, p. 2384-2395Article in journal (Refereed)
    Abstract [en]

    The role of the structural diversity of the widely used anticoagulant drug warfarin on its distribution in 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) bilayer membranes was investigated using a series of both restrained (umbrella sampling) and unrestrained molecular dynamics simulations. Data collected from unrestrained simulations revealed favorable positions for neutral isomers of warfarin, the open side chain form (OCO), and the cyclic hemiketal (CCO), along the bilayer normal close to the polar headgroup region and even in the relatively distant nonpolar lipid tails. The deprotonated open side chain form (DCO) was found to have lower affinity for the DOPC bilayer membrane relative to the neutral forms, with only a small fraction interacting with the membrane, typically within the polar headgroup region. The conformation of OCO inside the lipid bilayer was found to be stabilized by intramolecular hydrogen bonding thereby mimicking the structure of CCO. Differences in free energies, for positions of OCO and CCO inside the bilayer membrane, as compared to positions in the aqueous phase, were −97 and −146 kJ·mol–1. Kinetic analysis based on the computed free energy barriers reveal that warfarin will diffuse through the membranes within hours, in agreement with experimental results on warfarin’s accumulation in the plasma, thus suggesting a passive diffusion mechanism. We propose that this membrane transport may be an isomerization-driven process where warfarin adapts to the various local molecular environments encountered under its journey through the membrane. Collectively, these results improve our understanding of the influence of warfarin’s structural diversity on the drug’s distribution and bioavailability, which in turn may provide insights for developing new formulations of this important pharmaceutical to better address its narrow therapeutic window.

  • 180.
    Karlsson, Björn C. G.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Olsson, Gustaf D.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Rosengren, Annika M.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    The Effect of Warfarin’s Structural Diversity on Permeation Across a DPPC Bilayer Membrane2010Conference paper (Refereed)
    Abstract [en]

    Warfarin is an oral anticoagulant drug used to prevent thrombolic disorders such as myocardial infarction and stroke by inhibiting the active site of vitamin-K dependent epoxide reductase (VKOR) [1]. Despite being in widespread use and having a narrow therapeutic window, its mechanisms of action are not yet fully understood and incorrect warfarin dosage often leads to severe side effects. A factor limiting our understanding of warfarin’s bioavailability is warfarin’s structural diversity, which has been shown to be strongly affected by the nature of molecular environment e.g. solvent polarity and pH [2-7]. One of the major factors contributing to a drug’s biological effect is membrane transport, a process involving exposure of warfarin to environments of quite different character. Since a drug’s transport across membrane may include both active transport by carriers as well as diffusion-controlled processes, it may be envisaged that in order to fully predict warfarin’s anticoagulant effect these mechanisms must be carefully elucidated.

     

    Molecular dynamics (MD) simulations have previously been performed in order to obtain detailed information on static equilibrium as well as dynamic properties of small organic drugs in biomembranes. One of the most studied lipids in cell membrane simulations has been dipalmitoylphosphatidylcholine (DPPC) which is the most abundant phospholipid in cell membranes. Here we present lipid bilayer membrane transport properties for a series of warfarin structures previously reported in the literature using a fully solvated DPPC membrane model. Data extracted from simulations shed light on differences in membrane partioning as well as mobilities of warfarin isomers studied and a mechanism by which warfarin permeates through membranes in vivo is presented.

     

    References

    1. Landefeld, C.; Beyth, R. Am. J. Med. 1993, 95, 315-328.
    2. Karlsson, B. C. G.; Rosengren, A. M.; Andersson, P. O.; Nicholls, I. A. J. Phys. Chem. B 2007, 111, 10520-10528.
    3. Karlsson, B. C. G.; Rosengren, A. M.; Andersson, P. O.; Nicholls, I. A. J. Phys. Chem. B 2009, 113, 7945-7949.
    4. Karlsson, B. C. G.; Rosengren, A. M.; Näslund, I.; Andersson, P. O.; Nicholls, I. A. Submitted 2010.
    5. Rosengren, A. M.; Karlsson, B. C. G.; Näslund, I.; Andersson, P. O.; Nicholls, I. A. Submitted 2010.
    6. Nicholls, I. A.; Karlsson, B. C. G.; Rosengren, A. M.; Henschel, H. J. Mol. Recognit. 2010, In press.
    7. Henschel, H.; Karlsson, B. C. G.; Rosengren, A. M.; Nicholls, I. A. Submitted 2010.

     

  • 181.
    Karlsson, Björn C. G.
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    O'Mahony, John
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Karlsson, Jesper G.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Bengtsson, Helen
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Eriksson, Leif A
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Structure and Dynamics of Monomer-Template Complexation: An Explanation for Molecularly Imprinted Polymer Recognition Site Heterogeneity2009In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 131, no 37, p. 13297-13304Article in journal (Refereed)
    Abstract [en]

    We here present the first simulation of a complete molecularly imprinted polymer prepolymerization system. Molecular dynamics studies were performed for a system comprising a total of 1199 discrete molecules, replicating the components and concentrations employed in the corresponding polymer synthesis. The observed interactions correlate well with results obtained from (1)H NMR spectroscopic studies. Comparison with simulations performed in the absence of cross-linking agent (ethylene dimethacrylate) demonstrated its significance in the formation of ligand recognition sites. Moreover, the influence of events such as template-template (bupivacaine) and monomer-monomer (methacrylic acid) self-association, porogen-template interactions, and template conformational variability was revealed. The template recognition capacity of the modeled polymer system was verified by synthesis of imprinted and reference polymers and subsequent radioligand binding Analysis. Collectively, through a series of statistical analyses of molecular trajectories in conjunction with spectroscopic data it was demonstrated that an ensemble of complex structures is present in the prepolymerization mixture and that this diversity is the basis for the binding site heterogeneity observed in molecularly imprinted polymers (MIPs) prepared using the noncovalent strategy.

  • 182.
    Karlsson, Björn C. G.
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Rosengren, Annika M.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Andersson, Per-Ola
    FOI CBRN Defence and Security, Umeå.
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Molecular Insights on the Two Fluorescence Lifetimes Displayed by Warfarin from Fluorescence Anisotropy and Molecular Dynamics Studies2009In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 113, no 22, p. 7945-7949Article in journal (Refereed)
    Abstract [en]

    A series of steady-state fluorescence anisotropy experiments has been performed to demonstrate the presence of a deprotonated open side chain form of warfarin in organic environments. We explain the observed emission-wavelength-dependent anisotropy of warfarin in ethanol, 2-propanol, and acetonitrile due to the coexistence of neutral isomers and deprotonated open side chain forms displaying different fluorescence decay kinetics. To investigate solvent-solute interactions in more detail, a series of molecular dynamics simulations was performed to study warfarin solvation and to predict the time scale of rotational diffusion displayed by this compound. Predictions obtained provide an explanation for the nonzero values in anisotropy observed for neutral isomers of warfarin associated with the short fluorescence lifetime (tau < 0.1 ns) and for an approximately zero anisotropy observed for the deprotonated open side chain form, which is associated with the longer fluorescence lifetime (tau = 0.5-1.6 ns). Finally, we address the potential use of fluorescence anisotropy for an increased understanding of the structural diversity of warfarin in protein binding pockets.

  • 183.
    Karlsson, Björn C. G.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Rosengren, Annika M.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Näslund, Inga
    FOI, Swedish Defence Research Agency.
    Andersson, Per Ola
    FOI, Swedish Defence Research Agency.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    A molecularly imprinted polymer-based detection of Warfarin using time resolved fluorescence spectroscopy2010Conference paper (Refereed)
    Abstract [en]

    Warfarin is a clinically important drug widely used in the treatment of thrombolic disorders e.g. myocardial infarction and stroke.1 When administered, 99% of the drug present in blood is bound to the transport protein human serum albumin (HSA).2 On account of the fact that HSA demonstrates polymorphism and warfarin has a narrow therapeutic index, careful monitoring of the effect of drug-dosage must be performed.

    Currently, warfarin’s anticoagulant effect is measured by an indirect method in which the clotting time is measured and correlated to the amount of warfarin present. As current methods for self-monitoring are limited, the development of alternative robust and more sensitive methods is desirable.

    In this study, we have developed a non-covalent molecularly imprinted polymer3 (MIP) system with selectivity for warfarin.4 The HSA-like binding properties of this MIP were established in previous efforts to develop polymers capable of HSA-like binding of warfarin.5

    In principle, the fluorophoric nature of warfarin should allow for the fluorescence spectroscopy-based detection of the drug. Recent efforts by us,6-8 using a series of theoretical and spectroscopic studies have highlighted the complex nature of warfarin. In particular, the medium dependent isomerization of this drug illustrates why spectroscopy based methods for the direct detection of the drug has not been forthcoming. Results from these studies have been used to develop a method for the in situ detection of warfarin using time resolved fluorescence spectroscopy.

    (1)      Landefeld, C.; Beyth, R. Anticoagulant-related bleeding - epidemiology, prediction and prevention. Am. J. Med. 1993, 95, 315-328.

    (2)      Yacobi, A.; Udall, J. A.; Levy, G. Comparative pharmacokinetics of coumarin anticoagulants.18 Serum-protein binding as a determinant of warfarin body clearance and anticoagulant effect. Clin. Pharmacol Ther. 1976, 19, 552-558.

    (3)      Alexander, C.; Andersson, H. S.; Andersson, L. I.; Ansell, R. J.; Kirsch, N.; Nicholls, I. A.; O'Mahony, J.; Whitcombe, M. J. Molecular imprinting science and technology: A survey of the literature for the years up to and including 2003. Journal of Molecular Recognition 2006, 19, 106-180.

    (4)      Rosengren, A. M.; Karlsson, B. C. G.; Näslund, I.; Andersson, P. O.; Nicholls, I. A. Time resolved fluorescence spectroscopic detection of the anticoagulant warfarin: A sensor-based method for direct detection in blood plasma. 2010, Submitted.

    (5)      Karlsson, B. C. G.; Rosengren, A. M.; Näslund, I.; Andersson, P. O.; Nicholls, I. A. Synthetic Human Serum Albumin Sudlow I binding site mimics. 2010, Submitted.

    (6)      Karlsson, B. C. G.; Rosengren, A. M.; Andersson, P. O.; Nicholls, I. A. The Spectrophysics of Warfarin: Implications for Protein Binding J. Phys. Chem. B 2007, 111, 10520-10528.

    (7)      Karlsson, B. C. G.; Rosengren, A. M.; Andersson, P. O.; Nicholls, I. A. Molecular Insights on the Two Fluorescence Lifetimes Displayed by Warfarin from Fluorescence Anisotropy and Molecular Dynamics Studies. J. Phys. Chem. B 2009, 113, 7945-7949.

    (8)      Nicholls, I. A.; Karlsson, B. C. G., Rosengren, A. M.. Henschel, H. Warfarin: an Environment-Dependent Switchable Molecular Probe. J. Mol. Recognit. 2010, in press.

  • 184.
    Karlsson, Björn
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    O'Mahony, John
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Karlsson, Jesper G
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Bengtsson, Helen
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Eriksson, Leif A
    Nicholls, Ian Alan
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Structure and dynamics of monomer-template complexation: an explanation for molecularly imprinted polymer recognition site heterogeneity2008Conference paper (Other academic)
  • 185.
    Karlsson, Stefan
    et al.
    Glafo – the Glass Research Institute.
    Ali, Sharafat
    Linnaeus University, Faculty of Technology, Department of Building and Energy Technology.
    Strand, Michael
    Linnaeus University, Faculty of Technology, Department of Building and Energy Technology.
    Chemical strengthening of flat glass by vapour deposition and in-line alkali metal ion exchange2014Report (Refereed)
    Abstract [en]

    Glass is a common material in the everyday life. It is widely used in a variety of applications e.g. architectural, automotive, containers, drinking vessels, displays, insulation and optical fibers due to its universal forming ability, transparency, chemical durability, form stability, hardness and relatively low price. Flat glass is a wide market of the glass industry and generally ninety percent of all flat glass produced worldwide is manufactured using the float forming process. There is a large market strive for thinner and stronger glass in order to reduce costs, save energy, reduce environmental footprint, find new applications and to improve the working environment for labour working with mounting flat glass. This study comprises the modification of flat/float glass surface by a novel route; exchange of ionic species originating from in-line vapour deposition of salt compared to the conventional route of immersing the glass in molten salt baths. The aim of this work is to develop a novel process in order to improve the mechanical strength of flat/float glass by introducing external material to the surface in a process with the obvious potential to be automatic in industrial processes. Chemical strengthening has been performed by applying potassium chloride to the glass surface by vapour deposition and thermally activated ion exchange. The method presented here is anticipated to be used in production in the future and would make it possible to produce larger quantities of chemically strengthened flat glass to a considerably lower cost.

  • 186.
    Karlsson, Stefan
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Engineering.
    Jonson, Bo
    Linnaeus University, Faculty of Science and Engineering, School of Engineering.
    Stålhandske, Christina
    Glafo AB.
    The technology of chemical glass strengthening - a review.2010In: Glass Technology, ISSN 0017-1050, Vol. 51, no 2, p. 41-54Article, review/survey (Refereed)
    Abstract [en]

    The methods of chemical strengthening for improving the mechanical properties of oxide glasses are reviewed. Chemical strengthening in compared with thermal strengthening and different methods of measuring strength are discussed. Different ions, salts and other related methods for improving the ion exchange process and mechanical properties are described as well as applications of strengthening.

  • 187.
    Karlsson, Stefan
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Engineering.
    Jonson, Bo
    Linnaeus University, Faculty of Science and Engineering, School of Engineering.
    Sundberg, Peter
    Glafo AB.
    Stålhandske, Christina
    Glafo AB.
    Surface Analysis of float glass using Surface Ablation Cell (SAC) Part 2: Determination of the diffusion characteristics of K+-Na+ ion exchange2010In: Glass Technology, ISSN 0017-1050, Vol. 51, no 2, p. 55-62Article in journal (Refereed)
    Abstract [en]

    The Surface Ablation Cell (SAC), a laboratory equipment for determining surface concentration profiles, has been utilised to characterise float glass surface ion exchange processes. In this paper, single-side ion exchange is reported. Data on the ion concentration profiles were used to calculate diffusion coefficients as well as the activation energy for K+-Na+ ion exchange. The air-sides of float glass samples were treated with two different salt mixtures, I) KNO3:KCl, 2:1 and II) KNO3:KCl, 1:2, and heated to different temperatures under Tg, 460-520 °C. The diffusion coefficients calculated with Green’s function were in the range I) 1.4x10-11 to 6.8x10-11 and II) 1.8x10-11 to 6.0x10-11 cm2/s while calculated according to Boltzmann-Matano I) 5.7x10-12 to 1.4x10-11 and II) 3.4x10-12 to 6.0x10-12 cm2/s. Average values of the activation energies obtained through Green’s function were I) 111.0 kJ/mol and II) 99.8 kJ/mol for the different salt mixtures.

  • 188. Karlsson, Stefan
    et al.
    Wondraczek, Lothar
    Ali, Sharafat
    Linnaeus University, Faculty of Technology, Department of Built Environment and Energy Technology.
    Jonson, Bo
    Linnaeus University, Faculty of Technology, Department of Built Environment and Energy Technology.
    Ion-exchange in Soda-Lime-Silicate Float Glass: Trends in Effective Diffusion Coefficients2014Conference paper (Refereed)
  • 189.
    Kathiravan, Suppan
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Electrochemically enabled copper-catalyzed C-H amination using electricity as an oxidant2019In: Abstracts of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 257Article in journal (Other academic)
  • 190.
    Kathiravan, Suppan
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Towards novel perfluoroalkylation of arenes2017In: Abstract of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 254Article in journal (Other academic)
  • 191.
    Kathiravan, Suppan
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Ghosh, Shishir
    Kings Coll London, UK.
    Hogarth, Graeme
    Kings Coll London, UK.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University.
    Copper catalysed amidation of aryl halides through chelation assistance2015In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 51, no 23, p. 4834-4837Article in journal (Refereed)
    Abstract [en]

    A copper mediated C-N bond formation for the amidation of aryl halides using 8-aminoquinoline has been developed. This strategy provides efficient access to amides bearing two contiguous heterocyclic moieties and does not require the presence of additional ligands.

  • 192.
    Kathiravan, Suppan
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University.
    Cobalt Catalyzed, Regioselective C(sp(2))-H Activation of Amides with 1,3-Diynes2017In: Organic Letters, ISSN 1523-7060, E-ISSN 1523-7052, Vol. 19, no 18, p. 4758-4761Article in journal (Refereed)
    Abstract [en]

    The development of a first row transition metal (cobalt)-based catalyst for the as yet unexplored CH activation-driven reaction of 1,3-diynes, themselves a functional class of interest in a range of application areas, to form isoquinolinonesan important structural motif in a number of biologically active substancesis presented. This versatile and inexpensive catalyst employs a covalently attached bidendate-directing group, 8-aminoquinoline. The template directs the CH activation and facilitates the synthesis of a wide range of alkynylated heterocycles under mild conditions and with excellent regioselectivity. This strategy provides a novel and efficient route to diverse heterocyclic frameworks as demonstrated by its late stage application in bisheterocycle syntheses.

  • 193.
    Kathiravan, Suppan
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Cobalt catalyzed (sp2) C-H activation reactions with multi-unsaturated substrates for five-and six-membered nitrogen heterocycle synthesis2019In: Targets in heterocyclic systems: Chemistry and properties / [ed] Orazio A. Attanasi, Pedro Merino & Domenico Spinelli, Societa Chimica Italiana , 2019, Vol. 23, p. 363-383Chapter in book (Refereed)
    Abstract [en]

    Cobalt catalysis has become a powerful strategy for the synthesis of biologically important heterocyclic targets. Due to its ready availability and low cost, the use of this transition metal for heterocycles synthesis has been of special interest as witnessed by its use in a growing number of elegant synthesis studies. Herein we summarize recent developments in the synthesis of heterocycles using cobalt oxidative catalysis.

  • 194.
    Kathiravan, Suppan
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Cobalt-Catalyzed Oxidative Annulation of Berizothiophene-[b]-1,1-dioxide through Diastereoselective Double C-H Activation2019In: Organic Letters, ISSN 1523-7060, E-ISSN 1523-7052, Vol. 21, no 24, p. 9806-9811Article in journal (Refereed)
    Abstract [en]

    The use of inexpensive base metal catalysis to perform C H activation is an active field of research in organic synthesis. Described herein is a sustainable cobaltcatalyzed diastereoselective oxidative annulation/double C H activation of benzothiophene-[b]-1,1-dioxide with aminoquinolinamides under mild reaction conditions for the synthesis of annulated benzothiophenes.

  • 195.
    Kathiravan, Suppan
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University.
    Monoprotected L-Amino Acid (L-MPAA), Accelerated Bromination, Chlorination, and Iodination of C(sp(2))-H Bonds by Iridium(III) Catalysis2017In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 23, no 29, p. 7031-7036Article in journal (Refereed)
    Abstract [en]

    Halogenated arenes are important structural motifs commonly found in biologically active molecules and used for a variety of transformations in organic synthesis. Herein, we report the mono-protected L-amino acid (L-MPAA) accelerated iridium(III)-catalyzed halogenation of (hetero)anilides at room temperature. This reaction constitutes the first example of an iridium(III)/L-MPAA-catalyzed general halogenation of (hetero)arenes through C(sp(2))-H activation. Furthermore, we demonstrate the potential utility of our method through its use in the synthesis of a quinolone derivative.

  • 196.
    Kathiravan, Suppan
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala university.
    Palladium Catalyzed Vinyltrifluoromethylation of Aryl Halides through Decarboxylative Cross-Coupling with 2-(Trifluoromethyl)acrylic Acid2015In: Organic Letters, ISSN 1523-7060, E-ISSN 1523-7052, Vol. 17, p. 1874-1877Article in journal (Refereed)
    Abstract [en]

    An efficient Pd-catalyzed stereoselective vinyltrifluoromethylation of aryl halides, through decarboxylative cross-coupling with 2-(trifluoromethyl)acrylic acid is described. The ready availability of the starting materials, the high level of functional group tolerance, and excellentE/Z selectivity make this protocol a safe and operationally convenient strategy for efficient synthesis of vinyltrifluoromethyl derivatives.

  • 197.
    Kathiravan, Suppan
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University.
    Rhodium-Catalyzed Oxidative Perfluoroalkenylation by Carbonyl Group Directed C-H Bond Activation2014In: European Journal of Organic Chemistry, ISSN 1434-193X, E-ISSN 1099-0690, no 32, p. 7211-7219Article in journal (Refereed)
    Abstract [en]

    The selective activation of C-H bonds under mild Rh-III catalytic conditions has been developed for the perfluoroalkenylation of various cyclic and acyclic aromatic ketones. This protocol uses versatile reagents and mild conditions. It requires a very low catalyst loading and has exceptional functional group tolerance as well as provides products in good to excellent yields. An application of this approach was described for the preparation of perfluoroethyl acrylate derivatives of biologically active substances.

  • 198.
    Kathiravan, Suppan
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University.
    Rhodium(III)-catalysed aerobic synthesis of highly functionalized indoles from N-arylurea under mild conditions through C-H activation2014In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 50, no 95, p. 14964-14967Article in journal (Refereed)
    Abstract [en]

    A Rh(III) catalysed amino arylation of alkynes using copper as the terminal oxidant for regeneration of the catalytically active species under aerobic conditions is described. This novel C-H activation reaction was applied to the synthesis of a wide range of substituted indoles from N-arylureas.

  • 199.
    Kathiravan, Suppan
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University.
    Rhodium(III)-catalysed, redox-neutral C(sp(2))-H alkenylation using pivalimide as a directing group with internal alkynes2017In: Tetrahedron Letters, ISSN 0040-4039, E-ISSN 1359-8562, Vol. 58, no 1, p. 1-4Article in journal (Refereed)
    Abstract [en]

    In the presence of [RhCp*Cl(2)l(2), N-pivaloyl anilines react with internal alkynes to give the corresponding 2-alkenylpivalimides under redox neutral conditions through C-H activation. This redox neutral hydroarylation, which does not require an external organic acid, unlocks a regioselective synthetic route to 2-alkenyl anilines and is generally applicable to diversely substituted electron rich and electron poor pivalimides. (C) 2016 Elsevier Ltd. All rights reserved.

  • 200.
    Kathiravan, Suppan
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Suriyanarayanan, Subramanian
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Electrooxidative Amination of sp2 C–H Bonds: Coupling of Amines with Aryl Amides via Copper Catalysis2019In: Organic Letters, ISSN 1523-7060, E-ISSN 1523-7052, Vol. 21, no 7, p. 1968-1972Article in journal (Refereed)
    Abstract [en]

    Metal-catalyzed cross-coupling reactions are among the most important transformations in organic synthesis. However, the use of C−H activation for sp2 C−N bond formation remains one of the major challenges in the field of crosscoupling chemistry. Described herein is the first example of the synergistic combination of copper catalysis and electrocatalysis for aryl C−H amination under mild reaction conditions in an atom-and step-economical manner with the liberation of H2 as the sole and benign byproduct.

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