• 한국미생물학회:학술대회논문집
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• 한국미생물학회 2002년도 추계학술대회
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• pp.159-161
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• 2002

Bacteriophage lambda integrase carries out the site-specific recombination of lambda. Integrase contains two DNA binding domains with distinct sequence specificity, namely arm-type binding and core-type binding domains. The amino-terminal arm-binding domain is structurally related to the three-stranded $\beta-sheet$ family of DNA-binding domains. Integrase binding to the high affinity arm-type site by the amino-terminal domain facilitates Int binding to the low affinity core-type site, where the cleavage and strand exchange occurs. The amino-terminal domain of Int also modulates the core-binding and catalysis through intramolecular domain-domain interaction and/or intermolecular interactions between Int monomers. In addition, the amino-terminal domain interacts cooperatively with excisionase during excision. This indicates that amino-terminal domain of Int plays an important role in formation of proper higher-order nucleoprotein structure required for lambda site-specific recombination.

• 약학회지
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• 제39권3호
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• pp.329-336
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• 1995

Conformational free energy calculations using an empirical potential function and a hydration shell model(program CONBIO) were carried out on hypoglycemic agent acetohexamide and tolazamide in the unhydrated and hydrated states. The initial geometry of sulfonylureas was obtained from X-ray crystallographieal data and homologous molecular fragments. In both states, the feasible conformations were obtained from the calculations of conformational energy, conformational entropy, and hydration free energy by varying all the torsion angles of the molecules. From the calculation results, it is known that the conformations] entropy is the major contribution to stabflize the low-free-energy conformations of two sulfonylureas in both states. But, in hydrated state, the hydration does not directly affect each conformations. The intramolecular hydrogen bonding of sulfonylurea hydrogen and 7-membered nitrogen appeared to the conformations of tolazamide in both states. It is thought that the hydrogen bonding decrease steric hindrance on the receptor binding direction. The substitution of alicyclic or N-heterocyclic ring than that of carbons chain of urea moiety may be properly interaction between sulfonylureas and the putative pancreatic receptor.

• Bulletin of the Korean Chemical Society
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• 제3권2호
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• pp.60-66
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• 1982

In relation to denaturation of proteins, thermally induced conformational change of poly(D-glutamic acid) was studied in the presence of poly(vinyl alcohol) at low pH, where poly(D-glutamic acid) undergoes a helix-to-${\beta}$ transition without any other polymer. In a dilute solution, poly(vinyl alcohol) enhanced the ${\alpah}-to-{\beta}_1$ transition of poly(D-glutamic acid) due to intermolecular interaction between the two polymers. On the other hand, this conformational change was interrupted to a large extent in a concentrated solution, due to the interpenetration of poly(vinyl alcohol) chain into poly(D-glutamic acid) chain which prevented the intramolecular association of poly(D-glutamic acid) chain. A conformational change from ${\beta}_1\;to\;{\beta}_2$ of poly(D-glutamic acid) was observed for the films obtained by casting during annealing the mixture solutions. The ${\beta}_2$ content in the cast film increased with increasing poly(vinyl alcohol) content in the mixture.

• Bulletin of the Korean Chemical Society
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• 제14권2호
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• pp.262-265
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• 1993

Conformational free energy calculations using an empirical potential function and a hydration shell model (program CONBIO) were carried out on antifungal agent fluconazole in the unhydrated and hydrated states. The initial geometry of fluconazole was obtained from two minimized fragments of it using a molecular mechanics MMPMI and followed by minimizing with a semiempirical AM1 method. In both states, the feasible conformations were obtained from the calculations of conformational energy, conformational entropy, and hydration free energy by varying all the torsion angles of the molecule. The intramolecular hydrogen bonds of isopropyl hydroxyl hydrogen and triazole nitrogens and the structural flexibility are of significant importance in stabilizing the conformations of fluconazole in both states. Hydration is proved to be one of the essential factors in stabilizing the overall conformation in aqueous solution. Two F atoms of phenyl ring are not identified as an essential key in determining the stable conformations and may be responsible for the interaction with the receptor of fluconazole.

• Bulletin of the Korean Chemical Society
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• 제33권5호
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• pp.1547-1550
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• 2012

Second-order rate constants ($k_N$) have been measured spectrophotometrically for the reactions of benzyl 2-pyridyl carbonate $\mathbf{3}$ and $t$-butyl 2-pyridyl carbonate $\mathbf{3}$ with a series of alicyclic secondary amines in MeCN at $25.0{\pm}0.1^{\circ}C$. Substrate $\mathbf{4}$ is much less reactive than $\mathbf{3}$ and the steric hindrance exerted by the bulky $t$-Bu group in $\mathbf{4}$ has been attributed to its decreased reactivity. The Br${\o}$nsted-type plots for the reactions of $\mathbf{3}$ and $\mathbf{4}$ are linear with ${\beta}_{nuc}=0.57$ and 0.45, respectively. Thus, the reactions have been concluded to proceed through a concerted mechanism, although the current reactions were expected to proceed through a stepwise mechanism with a zwitterionic tetrahedral intermediate $T^{\pm}$. It has been proposed that the rate of leaving-group expulsion is accelerated by the intramolecular H-bonding interaction in $T^{\pm}$ and the "push" provided by the RO group through the resonance interaction. Thus, the enhanced nucleofugality forces the reactions to proceed through a concerted mechanism. The reactivity-selectivity principle (RSP) is not applicable to the current reaction systems, since the reaction of the less reactive $\mathbf{4}$ results in a smaller ${\beta}_{nuc}$ than that of the more reactive $\mathbf{3}$. Steric hindrance exerted by the bulky $t$-Bu group in $\mathbf{4}$ has been suggested to be responsible for the failure of the RSP.

• Bulletin of the Korean Chemical Society
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• 제35권8호
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• pp.2410-2414
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• 2014

A kinetic study is reported on nucleophilic substitution reactions of Y-substituted-phenyl picolinates (7a-7h) with a series of cyclic secondary amines in 80 mol % $H_2O$/20 mol % DMSO at $25.0{\pm}0.1^{\circ}C$. Comparison of the kinetic results with those reported previously for the corresponding reactions of Y-substituted-phenyl benzoates (1a-1f) reveals that 7a-7h are significantly more reactive than 1a-1f. The Br${\o}$nsted-type plot for the aminolysis of 4-nitrophenyl picolinate (7a) is linear with ${\beta}_{nuc}=0.78$, which is typical for reactions proceeding through a stepwise mechanism with expulsion of the leaving group being the rate-determining step. The Br${\o}$nsted-type plots for the piperidinolysis of 7a-7h and 1a-1f are also linear with ${\beta}_{lg}=-1.04$ and -1.39, respectively, indicating that the more reactive 7a-7h are less selective than the less reactive 1a-1f to the leaving-group basicity. One might suggest that the enhanced reactivity of 7a-7h is due to the inductive effect exerted by the electronegative N atom in the picolinyl moiety, while the decreased selectivity of the more reactive substrates is in accord with the reactivity-selectivity principle. However, the nature of intermediate (e.g., a stabilized cyclic intermediate through the intramolecular H-bonding interaction for the reactions of 7a-7h, which is structurally not possible for the reactions of 1a-1f) is also responsible for the enhanced reactivity with a decreased selectivity.

• 통합자연과학논문집
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• 제8권1호
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• pp.19-29
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• 2015

In view of the growing medicinal importance of chromene and its derivatives, the single crystal X-ray diffraction study was carried out for the potential active 4,6-dimethyl-9-phenyl-8,12-dioxa-4,6-diazatetracyclo [8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-3,5,11-trione-2-ethoxyphenyl (2E)-but-2-enoate ($C_{18}H_{20}N_2O_5$). In the title compound are two molecules exist in the asymmetric unit. It crystallizes in the monoclinic space group $P2_1/c$ with unit cell dimension a=14.608(3) ${\AA}$, b=12.845(3) and c= 17.781(4) [alpha & gamma=$90^{\circ}$ beta=$91.233(5)^{\circ}$]. Both pyran and pyran ring of the chromene moiety adopts sofa conformation in the molecule A & B. The crystal structure is stabilized by intramolecular C-H...O hydrogen bond interaction.

• Journal of Pharmaceutical Investigation
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• 제27권1호
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• pp.71-77
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• 1997

With the aim of improving periodontal regeneration efficacy, as a biodegradable local drug delivery device, drug releasing chitosan beads were prepared. Chitosan beads were prepared through the formation of intermolecular or intramolecular ionic interaction bewteen chitosan and sodium tripolyphosphate and were loaded with flurbiprofen. The mean diameter of the beads was $250\;{\mu}m$. Drug loading efficiency was improved by regulating the pH of tripolyphosphate solution. The drug release kinetics mainly depended upon the hydrophobic properties of the flurbiprofen, that is, the release of flurbiprofen showed initial burst with rapid release for the first day followed by a levelling off of the release rate. However, the release rate could be controlled by the formulation factor including the pH, concentration of the tripolyphosphate solution, gelation time, drug contents. From these results, flurbiprofen loaded chitosan beads were anticipated as biodegradable local drug delivery devices for periodontal regeneneration.

• 통합자연과학논문집
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• 제8권3호
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• pp.192-203
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• 2015

In view of the growing medicinal importance of pyrazole and its derivatives, the single crystal X-ray diffraction study was carried out for the potential active 2-Benzyl-3-[3-(4-bromo-phenyl)-1-phenyl-1H-pyrazol-4yl]-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-C]pyrrole-1-carboxylic acid ethyl ester ($C_{37}H_{31}BrN_4O_4$, H2O). In the title compound are two molecules exist in the asymmetric unit. It crystallizes in the monoclinic space group $P{\hat{i}}$ with unit cell dimension $a=13.361(18){\AA}$, $b=13.424(17){\AA}$ and $c=21.649(2){\AA}$ [${\alpha}=80.745(9)^{\circ}$, ${\beta}=79.770(10)^{\circ}$ and ${\gamma}=60.788(6)^{\circ}$]. The pyrazole ring adopts planar conformation. The sum of the bond angles at nitrogen atom of the pyrazole ring indicates the $Sp^2$ hybridized state. The crystal structure is stabilized by intramolecular C-H...O hydrogen bond interaction.

• Rapid Communication in Photoscience
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• 제4권2호
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• pp.31-33
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• 2015

Fluorescence (FL) properties of a novel donor-acceptor dyad, comprised of mesitylene and 1,4-dicyano-2-methylnaphthalene (DCMN) subunits connected by an ether linkage, were elucidated. The dyad in cyclohexane exhibits FL arising from an intramolecular exciplex. In the crystalline state, the dyad does not emit light from intra- and inter-molecular exciplexes but rather displays FL that is nearly equivalent to that of 2-methoxymethyl-substituted DCMN. However, the emission spectrum of the crystalline dyad contains a shoulder in the long wavelength region, suggesting that weak intercolumnar charge-transfer interactions take place between columns consisting of the mesitylene and DCMN subunits.