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Toxicity Prediction using Quantitative Systems Biology
( Kyoung Tai No ) 한국동물실험대체법학회 2009 한국동물실험대체법학회 학술대회집 Vol.2009 No.3
Many of in silico technologies have been developed for finding high biological active compounds, for example virtual screening, focused library, QSAR, ligand based design, and structure based design. Now those of techniques are widely used in lead discovery and much contributed to fast lead generation. Whereas the in silico predictions of xenobiotic toxicity, drug-drug interaction, and metabolites are not so much accurate. Systems biology, especially in silico physiome, can be used for the integration of all the possible knowledge, for example, genomic, proteomic, metabolic, and physiomic knowledge, and can be used for prediction for complex biological phenomena such as drug adverse effect, carcinogenicity, and drug-drug interaction. Toxicogenomics made the large scale gene expression profile analaysis of cellular response toward toxic causing compounds possible. The common gene expression patterns of the same toxicity type compounds were used to construct toxicity prediction systems. We tried to classify gene expression profiles of lung cancer carcinogens according to the genotoxicity.
Molecular Orbital Calculation of F+CH₃Cl Sn2 Recation
No,Kyoung Tai 崇田大學校 1985 論文集 Vol.15 No.1
ab initio molecular orbital calculation was performed for the S?2 reaction of F?+CH₃Cl system using 4-31G?+anion P basis set. From the geometries and normal modes of reactant, reactant complex, transition state, product complex, and product pseudo-intrinsic reaction coordinate was obtained. Along the this pseudo-IRC ab initio M.O. calculation was performed and classical potential was obtained using the optimization of energies and geometries of the points in pseudo-IRC.
Darapladib Binds to Lipoprotein-Associated Phospholipase A2 with Meaningful Interactions
Do, Kyoung-Rok,Kim, Chul,Chang, Byungha,An, Seong Soo A.,Shin, Jae-Min,Yea, Sang-Jun,Song, Mi-Young,No, Kyoung Tai,Lee, Jee-Young Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.1
Lipoprotein-associated phospholipase A2 (Lp-$PLA_2$) is a crucial enzyme in atherosclerosis as a potential drug target. The most remarkable Lp-$PLA_2$ inhibitory drug is Darapladib. We determined the binding pose of Darapladib to Lp-$PLA_2$ through docking study. Darapladib formed two hydrogen bonding interactions with the side chain of Tyr160 and Gln352 and several pi-pi interactions with aromatic and aliphatic hydrophobic residues of Lp-$PLA_2$. It is known that the dietylpropan-amine moiety of Darapladib has influence on the improvement of its oral bioavailability and we supposed this in our docking results.