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期刊论文

Molecular modeling and 3D-QSAR studies of indolomorphinan derivatives as kappa opioid antagonists

仇缀百Wei Lia Yun Tangb* You-Li Zhenga and Zhui-Bai Qiua

Bioorg. Med. Chem. 14(2006)601-610,-0001,():

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摘要/描述

Molecular modeling and 3D-QSAR studies were performed on 31 indolomorphinan derivatives to evaluate their antagonistic behaviors on jopioid receptor and provide information for further modification of this kind of compounds. Best predictions were obtained with CoMFA standard model (q2=0.693, N=4, r2=0.900) and CoMSIA combined model (q2=0.617, N=4, r2=0.904). Both models were further validated by an external test set of eight compounds with satisfactory predictions: r2=0.607 for CoMFA and r2=0.701 for CoMSIA. In addition, the 3D structure of human j opioid receptor was constructed based on the crystal structure of bovine rhodopsin, and the CoMSIA contour plots were then mapped into the structural model of j opioid receptor-GNTI complex to identify key residues, which might account for jantagonist potency and selectivity. The roles of nonconserved Glu297 and conserved Lys227 of human jopioid receptor were then discussed.

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【免责声明】以下全部内容由[仇缀百]上传于[2006年07月06日 19时14分41秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。

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