• Bulletin of the Korean Chemical Society
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• 제28권11호
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• pp.2045-2050
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• 2007

The reactions of mercury(II) chloride with O3S2-donor macrocyclic ligands with (L1) and without (L2) dibenzosubunit afforded respective exo- (1) and endo-coordinated (2) complexes depending on the ring rigidity of the ligands. From the X-ray crystal structures and comparative NMR studies for the complexes 1 and 2, it is confirmed that the resulting species with different coordination modes exist not only in solid state but also in solution state.

• Bulletin of the Korean Chemical Society
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• 제28권2호
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• pp.193-199
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• 2007

Raman and fluorescence spectroscopies were employed to study the coil effects on the intermolecular structure of a rod-coil liquid crystalline (LC) oligomer, the esterification products of ethyl 4-[4'-oxy-4-biphenylcarbonyloxy]- 4'-biphenylcarboxylate with poly(propylene)oxides (PPO) (DP=12) and poly(ethylene oxide)s (PEO) (DP=12). Three different vibrational modes (carbonyl, aromatic C-H, and aromatic C=C) obtained from the Raman experiment at variable temperature indicate that PPO and PEO coils induce the hydrogen bonding in a different manner. Further information about the micro-environment around the mesogenic unit obtained by fluorescence excitation spectra of P12-4 (LC with PPO coil) and 12-4 (LC with PEO coil) suggests that the mesogenic unit of P12-4 is quite different from that of 12-4 in intermolecular structure. This study supports the results obtained only from Raman spectroscopy, providing more accurate information about the intermolecular structural changes of liquid crystalline polymers at a molecular level during the phase transitions.

• 약학회지
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• 제53권4호
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• pp.222-227
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• 2009

Human topoisomerase I (Topo I) plays a pivotal role in cell replication, transcription and repair and, therefore, is an important anti-cancer target. 20S-camptothecin (CPT) is a representative Topo I inhibitor. Compounds belonging to CPT family inhibit the religation step of Topo I-DNA by binding to the DNA cleavage site. Computational docking studies with Surflex-Dock were carried out to investigate the binding modes between Topo I-DNA binary complex structure and the ligand such as 20S-CPT and 9,10-substituted 20S-CPT analogues. The docking results demonstrated that most of the compounds with $IC_{50}$ value under $0.5{\mu}M$ intercalated exactly between the -1 and +1 DNA bases, deeply toward the cleavage site. The complex was stabilized by hydrogen-bonding and hydrophobic interactions with both the enzyme and the DNA. The compounds with $IC_{50}$ value above $0.5{\mu}M$ were poorly docked and did not intercalate. In addition, the docking results confirmed the overall correlation between the $IC_{50}$ values and docking scores, indicating the possible use of the modeling for the prediction of biological activity and design of potential inhibitors.

• Bulletin of the Korean Chemical Society
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• 제34권11호
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• pp.3429-3443
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• 2013

Chemokine receptor (CCR2) is a G protein-coupled receptor that contains seven transmembrane helices. Recent pharmaceutical research has focused on the antagonism of CCR2 and candidate drugs are currently undergoing clinical studies for the treatment of diseases like arthritis, multiple sclerosis, and type 2 diabetes. In this study, we analyzed the time dependent behavior of CCR2 docked with a potent 4-azetidinyl-1-aryl-cyclohexane (4AAC) derivative using molecular dynamics simulations (MDS) for 20 nanoseconds (ns). Homology modeling of CCR2 was performed and the 4AAC derivative was docked into this binding site. The docked model of selected conformations was then utilized to study the dynamic behavior of the 4AAC enzyme complexes inside lipid membrane. MDS of CCR2-16b of 4AAC complexes allowed us to refine the system since binding of an inhibitor to a receptor is a dynamic process and identify stable structures and better binding modes. Structure activity relationships (SAR) for 4AAC derivatives were investigated and reasons for the activities were determined. Probable binding pose for some CCR2 antagonists were determined from the perspectives of binding site. Initial modeling showed that Tyr49, Trp98, Ser101, Glu291, and additional residues are crucial for 4AAC binding, but MDS analysis showed that Ser101 may not be vital. 4AAC moved away from Ser101 and the hydrogen bonding between 4AAC and Ser101 vanished. The results of this study provide useful information regarding the structure-based drug design of CCR2 antagonists and additionally suggest key residues for further study by mutagenesis.

• 비파괴검사학회지
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• 제35권1호
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• pp.46-51
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• 2015

스테인레스강은 고온, 고압에서 부식에 효과적인 재료로써 액화수소, 가스 등을 저장하는 저장용기 및 고온의 유체들을 이송하는 배관재료로 널리 사용되고 있다. 일반적으로 스테인레스강의 용접은 TIG용접이 이용되어지고 있으며 용접후 용접부위에 발생하는 초기 용접결함 및 사용중 발생하는 열적 피로균열 등이 재료의 신뢰성을 저하하는 요인들로 지적되고 있다. 본 논문에서는 레이저 유도초음파를 이용하여 초기 용접결함에 대한 초음파 특성 규명을 위하여 스테인레스강의 용접부에 인공균열의 크기를 5 mm, 10 mm, 20 mm 길이로 가공후 유도초음파의 결함 길이 변화에 따른 특성을 평가하였다. 배관의 두께 등을 고려하여 L(0,1)모드와 L(0,2)모드를 이용하였으며 각각의 모드가 결함의 길이 변화에 따라 변화를 보였지만 L(0,2)모드가 L(0,1)모드보다 결함 길이에 더욱 민감하게 반응하였다. 본 연구에서는 L(0,1)모드와 L(0,2)모드의 진폭비를 구하여 결함과의 연관성을 평가한 결과 결함 길이와 선형적인 관계를 나타냄으로써 각 모드를 단독적으로 평가하는 것보다는 두 모드의 진폭비를 이용하여 결함을 평가하는 것이 더욱 효과적임을 알 수 있었다.