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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2002,Vol.18>> Issue(12)>> 1087-1092     doi: 10.3866/PKU.WHXB20021207         中文摘要
3D-QSAR Analyses of Melatonin Antagonists
Zhu Li-Li;Xu Xiao-Jie
College of Chemistry and Molecular Engineering, Peking University,Beijing 100871
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In this paper, two kinds of 3D-QSAR techniques: comparative molecular fields analysis (CoMFA) and comparative similarity indices analysis (CoMSIA) were applied using a data set of 37 melatonin antagonists. The influences of different grid spacing and partial charge models were systematically investigated. The CoMFA contour plots identified several essential features including steric and electrostatic fields, which are valuable for us to take insight into the mechanisms of the intermolecular interactions between inhibitors and receptor.

Keywords: Melatonin   Antagonist   3D-QSAR   CoMFA   CoMSIA  
Received: 2002-02-01 Accepted: 2002-06-17 Publication Date (Web): 2002-12-15
Corresponding Authors: Xu Xiao-Jie Email: xiaojxu@chem.pku.edu.cn


Cite this article: Zhu Li-Li;Xu Xiao-Jie. 3D-QSAR Analyses of Melatonin Antagonists[J]. Acta Phys. -Chim. Sin., 2002,18 (12): 1087-1092.    doi: 10.3866/PKU.WHXB20021207
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