Docking studies of 1,5-diarylimidazole COX-2 inhibitors

被引：0

作者：

Li, Shun-Lai ^{[1
]}

Zheng, Yan ^{[1
]}

Wang, Feng-Ying ^{[1
]}

机构：

[1] School of Science, Beijing University of Chemical Technology, Beijing 100029, China

来源：

Beijing Huagong Daxue Xuebao (Ziran Kexueban)/Journal of Beijing University of Chemical Technology (Natural Science Edition) | 2006年 / 33卷 / 04期

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学科分类号：

摘要：

The structures of a new series of cyclooxygenase-2 inhibitors, comprising 29 different 1, 5-diarylimida-zoles, were optimized using PM5 semiempirical quantum chemical methods. Docking of these inhibitors with the active site in COX-2 was investigated using the Dock into Active Site method. It was found that the structures of the 1, 5-diarylimidazole COX-2 inhibitors are similar to the structures of typical tricyclic selective COX-2 inhibitors, and the inhibitory activities lg(IC50) are correlated with docking free energies.

引用

页码：75 / 79

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