Pharmacophore Models and 3D-QSAR Studies of Rat and Fly's GABA Receptor Inhibitors

Chem. J. Chinese Universities ›› 2005, Vol. 26 ›› Issue (3): 546.

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Pharmacophore Models and 3D-QSAR Studies of Rat and Fly's GABA Receptor Inhibitors

REN Tian-Rui¹, SHEN Bin^1,2, PEI Jian-Feng², WANG Yong-Sheng¹, XIANG Wen-Sheng¹

1. National Engineering Research Center for Biotechnology, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, China;
2. State Key Laboratory for Structural Chemistry of Unstable and Stable Species, College of Chemistry and Molecular Engineering, Peking University, Center for Theoretical Biology, Peking University, Beijing 100871, China;
3. Computer Network Information Center, Chinese Academy Sciences, Beijing 100080, China

Received:2004-01-21 Online:2005-03-10 Published:2005-03-10

Abstract

Abstract: Aminobutyric acid(GABA) plays an important role as a major inhibitory neurotransmitter in both vertebrates and invertebrates, which have similar but pharmacologically distinct GABA_A receptors, so insect's GABA_A receptors are regarded as a promising target for insecticides. In this paper, two pharmacophore models of rat and fly's GABA_A receptors for a series of reported inhibitors were studied by DISCOtech methodology, which laid a foundation for finding the leading compounds and designing new selective compounds. According to this study, the three-dimensional quantitative structure and activity relationships were studied, which gave two predictive CoMFA models with q_rat²= 0.526 and q_fly²=0.679. The CoMFA models verified the pharmacophore models, and gave insights to the design of better GABA_A receptor inhibitors.

Key words: GABA_A receptor, Pharmacophore model, 3D-QSAR, Comparative molecular field analysis(CoMFA)

CLC Number:

O641

TrendMD:

REN Tian-Rui, SHEN Bin, PEI Jian-Feng, WANG Yong-Sheng, XIANG Wen-Sheng . Pharmacophore Models and 3D-QSAR Studies of Rat and Fly's GABA Receptor Inhibitors[J]. Chem. J. Chinese Universities, 2005, 26(3): 546.

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Pharmacophore Models and 3D-QSAR Studies of Rat and Fly's GABA Receptor Inhibitors

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