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Acta Phys. -Chim. Sin.  2002, Vol. 18 Issue (12): 1087-1092    DOI: 10.3866/PKU.WHXB20021207
Article     
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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Abstract  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.

Key wordsMelatonin      Antagonist      3D-QSAR      CoMFA      CoMSIA     
Received: 01 February 2002      Published: 15 December 2002
Corresponding Authors: Xu Xiao-Jie     E-mail: xiaojxu@chem.pku.edu.cn
Cite this article:

Zhu Li-Li;Xu Xiao-Jie. 3D-QSAR Analyses of Melatonin Antagonists. Acta Phys. -Chim. Sin., 2002, 18(12): 1087-1092.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB20021207     OR     http://www.whxb.pku.edu.cn/Y2002/V18/I12/1087

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