Proceedings of the PSK Conference (대한약학회:학술대회논문집)
- 2003.10b
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- Pages.65.2-65.2
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- 2003
Molecular modeling of COX-2 inhibitors: 3D-QSAR and docking studies
- Kim, Hye-Jung (Lab. of CADD, KRICT) ;
- Chae, Chong-Hak (Dept. of Pharmacy Chungnam National University) ;
- Yoo, Sung-Eun (Dept. of Pharmacy Chungnam National University) ;
- Yi, Kyu-Yang (Dept. of Pharmacy Chungnam National University) ;
- Park, Kyung-Lae (Dept. of Pharmacy Chungnam National University)
- Published : 2003.10.01
Abstract
88 selective COX-2 inhibitors belonging to three chemical classes (triaryl rings, diaryl cycloalkanopyrazoles, and diphenyl hydrazides) were studied using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Partial least squares analysis produced statistically significant models with q values of 0.84 and 0.79 for CoMFA and CoMSIA, respectively. The key spatial properties were detected by careful analysis of the isocontour maps. The binding energies calculated from flexible docking correlated with inhibitory activities by the least-squares fit method. (omitted)
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