• International Journal of Industrial Entomology and Biomaterials
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• v.26 no.2
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• pp.113-118
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• 2013

In this study, silk sericin films were prepared using different extraction methods, and the molecular conformation of sericin was examined using Fourier-transform infrared spectroscopy with attenuated total reflection geometry. Additionally, the effect of the film side (air-facing side or plate-facing side) on the molecular conformation of the sericin films was investigated. Interestingly, the molecular conformation of the sericin film depended on the film side. The molecular conformation of air-facing side of the sericin film was significantly influenced by extraction solution and time. The ${\beta}$-sheet crystallization and the crystallinity index of the sericin film markedly increased with an increase in the extraction time in hot water. The order of the crystallinity indices for the sericin films obtained with different extraction solutions was as follows: citric acid solution > urea solution >> hot water. In contrast, no remarkable differences were observed in the molecular conformation of the plate-facing side of the sericin film after extraction in hot water for different time periods. Urea and citric acid solution extractions showed remarkably higher crystallinity indices for sericin than those obtained after hot water extraction. However, no significant differences were observed in the crystallinity index of sericin between urea and citric acid solution extraction in plate-facing side of the film.

• Bulletin of the Korean Chemical Society
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• v.29 no.7
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• pp.1369-1373
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• 2008

A stable twist boat conformation of thiane S-oxide 1a in solid state and in solution was unambiguously determined by single crystal X-ray crystallography and solution NMR analyses. On the contrary, the thiane Sdioxide 2 which was obtained from the oxidation of corresponding thiane S-oxide 1a was confirmed to adopt a regular chair conformation.

• International Journal of Industrial Entomology and Biomaterials
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• v.33 no.2
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• pp.144-148
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• 2016

Recently, silk sericin has been studied extensively for biomedical and cosmetic applications because of its unique properties, including UV resistance and wound healing ability. For use in applications, sericin is fabricated in various forms including films and gels. However, the mechanical properties of sericin are too weak. In this basic study on improving the mechanical properties of sericin, a silk sericin aqueous solution was separated into two layers by centrifugation. The solution viscosity, molecular conformation, and mechanical properties of each separation layer of the sericin were examined. Sericin from the lower layer had a higher solution viscosity and film mechanical properties (strength and strain) than that from the upper layer, implying that sericin from the lower layer had a higher molecular weight than that from the upper layer. The molecular conformation of the sericin films varied depending on the casting solvent. In aqueous solution, the sericin film from the lower layer showed a ${\beta}$-sheet conformation, whereas that from the upper layer displayed a random coil conformation. All the sericin films showed a highly ${\beta}$-sheet-crystallized state when cast in formic acid, regardless of the separation layer.

• International Journal of Industrial Entomology and Biomaterials
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• v.40 no.1
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• pp.28-32
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• 2020

Recently, many studies have been undertaken on the wet spinning and electrospinning of silk because wet-spun fibers and electrospun webs of silk can be applied in the biomedical and cosmetic fields owing to the good biocompatibility of silk. The rheological properties of silk solution are important because they strongly affect the spinning performance of the silk solution and the structures of resultant fibrous materials. Therefore, as a preliminary study on the effect of solvent composition on the rheological properties of silk fibroin (SF) solution and structure of the resultant film, in the reported work, methanol was added to the SF formic acid solution. A small amount of methanol (i.e. 2%) added to the SF formic acid solution significantly altered the rheological properties of the solution: its shear viscosity increased by 10 folds at low shear and decreased on increasing the shear rate, demonstrating shear thinning behavior of the SF solution. Dynamic tests for the SF solution indicated that the addition of 2% methanol altered the viscous state of the SF formic acid solution to elastic. However, the molecular conformation (i.e. β-sheet conformation) of the regenerated SF film cast from formic acid remained unchanged on the addition of 2% methanol.

• Archives of Pharmacal Research
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• v.13 no.1
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• pp.43-50
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• 1990

Conformational free energy calculations using an empirical potential function (ECEPP/2) and hydration shell model were carried out on the four-4-aminodiphenyl sulfone analogues of 4, 4'-diamino-2' methyldiphenyl sulfone, 4, 2', 4-triaminodiphenyl sulfone, 4, 4'-diaminodiphenyl sulfone, and 4-aminodiphenyl sulfone as antibacterial agents on Mycobacterium lufu. The conformational energy was minimized from starting conformations which included possible combinations of torsion angles in the molecule. The conformational entropy change of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecule in aqueous solution, the contributions of water-accessible volume and the hydration free energy of each group or atom in the lowest-free-energy conformation was calculated and compared each other. From comparison of the computed lowest-free-energy conformations of four analogues with their antibacterial activities, it is known that the conformation and the hydrophobicity of sulfonyl group and its adjacent carbon atom in each compound are the essential factors to show the strong antibacterial activity.

• Bulletin of the Korean Chemical Society
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• v.12 no.2
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• pp.143-148
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• 1991

In the unhydrated and hydrated states, conformational free energies of L-ascorbic acid anion (AAA) were computed with an empirical potential function and the hydration shell model (a program CONBIO). The conformational energy was minimized from possible starting conformations expressed with five torsion angles of the molecule. The conformational entropy of each low energy conformation in both states was computed using a harmonic approximation. As found in L-ascorbic acid (AA), intramolecular hydrogen bonds (HBs) are proved to be of significant importance in stabilizing the overall conformations of AAA in both states, and give the folded conformations, which are quite different from those in crystal. There are competitions between HBs and hydration around O3 atom of the lactone ring and hydroxyls of the acyclic side chain. Especially, the whole conformation of AAA is strongly dependent on the water-accessibility of O3 atom. Though there is a significant effect of the hydration on conformational surface, the lowest energy conformation of the unhydrated AAA is conserved. The different patterns of HBs and hydration result in the conformations of AAA in both states being different from those of AA. It can be drawn by several feasible conformations obtained in the hydrated state that there exists an ensemble of several conformations in aqueous solution.

• YAKHAK HOEJI
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• v.33 no.6
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• pp.350-360
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• 1989

The conformation and activity of the four benzenesulfonyl analogues of 4-aminobenzene-sulfonamide, 4-aminobenzenesulfonic acid, 4-methylbenzenesulfonamide, and 4-methylbenzenesulfonic acid with antibacterial activity on Staphylococcus aureus were studied using an empirical potential function (ECEPP/2) and the hydration shell model. The conformational energies were minimized from the starting conformations which included possible combinations of torsion angles in each molecule. To understand the hydration effect on the conformation of the molecule in aqueous solution, the hydration free energy of each group was calculated and compared each other. The conformational entropies of low-free-energy coformation of benzenesulfonly analogues were computed by a harmonic approximation. From the correlation of lowest-free-energy conformation of each compound and its antibacterial activity, it was found that the hydration of sulfonyl groups and the substituents are the decisive factors to show antibacterial activities.

• Journal of Sericultural and Entomological Science
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• v.45 no.2
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• pp.121-125
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• 2003

Dissolution of Antheraea pernyi silk fiber was carried out in a zinc nitrate 6 hydrate (Zn(NO$_3$)$_2$ㆍ6$H_2O$) solution with various dissolving conditions. The solubility was significantly dependent on the concentration of zinc nitrate, dissolving temperature and time. Regenerated A. pernyi silk fibroin powder was obtained through dialysis process to remove chaotropic salt. FTIR and X-ray diffractometer showed that the conformation of regenerated A. pernyi silk powder was sheet structure.

• YAKHAK HOEJI
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• v.36 no.6
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• pp.518-528
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• 1992

To determine the optimal conformation of sulfonylureas, the correlation between conformation and hypoglycemic activity of the two sulfonylureas of tolbutamide and chlorpropamide as hypoglycemic agent was studied using an empirical potential function (ECEPP/2) and the hydration shell model in the unhydrated and hydrated states. The conformational energy was minimized from several starting conformations with possible torsion angles in each molecule. The conformational entropy change of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecules in aqueous solution, the contribution of water-accessible volume of each group or atom in the lowest-free-energy conformation was calculated and compared each other. From comparison of the computed lowest-free-energy conformations of two sulfonylureas, it could be suggested that the hydration of sulfonylurea moiety is related to increase the hypoglycemic activity. From the calculation results, it was known that the conformational entropy is the major contribution to stabilize the low-free-energy conformations of two sulfonylureas in unhydrated state. Whereas, in hydrated state, the hydration free energy largely contributes to the total free energies of low-free-energy conformations of tolbutamide and conformational entropy contributes to stabilize the low-free-energy conformations of chlorpropamide. The torsion angles from phenyl ring to urea moiety of the low-free-energy conformations of the two sulfonylureas were shown the nearly regular trend. On the basis of these results, the conformation exhibiting the optimal hypoglycemic activity of sulfonylureas and the binding direction to pancreatic receptor site A could be predicted. Also, according to the side chain lengthening of urea moiety, tolbutamide showed various conformational change. Therefore, steric effect may be important factor in the interaction between sulfonylureas and the putative pancreatic receptor.

• Journal of the Korean Magnetic Resonance Society
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• v.2 no.1
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• pp.41-49
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• 1998

A linear undecapeptide, Substance P (SP) is involved in a wide variety of physiological processes such as pain, inflammation, salivation, and hypertension. Tertiary structure of SP in dodecylphosphocholine (DPC) micelles has been investigated by CD, NMR spectroscopy, and DGII calculation. CD spectrum of SP in the presence of 7.5 mM DPC micelles does not show any favorable secondary structure. The tertiary structure determined by NMR spectroscopy and DGII calculation shows that the Phe7-Phr8-Gly9-Leu10 region adopts a turn structure, while the N-terminal region is quite flexible. Both prolines in SP exist preferentially as the trans isoforms and the aromatic ring of Phe7 protrudes outward. Conformation of SP may be restrained by the contact of the Phe7 aromatic ring with the hydrophobic side chains of the DPC micelles and this interaction induces a turn structure. Structure of SP in aqueous solution in the presence of DPC micelles can represent a good model to study the conformation recognized by the receptor near neutral membrane.