| 两类促肾上腺皮质释放因子(CRF)抑制剂的CoMFA研究 |
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| 引用本文： | 郝艳丽,巨修练,陈向阳,柯霞芳.两类促肾上腺皮质释放因子(CRF)抑制剂的CoMFA研究[J].计算机与应用化学,2005,22(12):1168-1172. |
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| 作者姓名： | 郝艳丽 巨修练 陈向阳 柯霞芳 |
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| 作者单位： | HAO Yanli（School of Chemical Engineering and Pharmacy, Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, WuhanInstitute of Chemical Technology, Wuhan, 430074, Hubei, China）
JU Xiulian（School of Chemical Engineering and Pharmacy, Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, WuhanInstitute of Chemical Technology, Wuhan, 430074, Hubei, China） |
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| 摘 要： |
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CoMFA analysis on a set of new noncompetitive GABAA receptor antagonists: fipronil and related analogs |
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| Abstract: | Fipronil and related analogs, a set of new noncompetitive GABAA receptor antagonists, were investigated using comparative molecular field analysis (CoMFA) to explore their three-dimensional quantitative structure-activity relationships (3D-QSAR).Considering the structural complexity of molecules of fipronil and related analogs, three different alignments were performed in this paper. CoMFA model for housefly receptor yield the leave-one-out and cross-validated correlation coefficient q2 value of 0.511 and the conventional correlation coefficient r2 value of 0.997. The new compounds with higher activity would be designed from this model.CoMFA model for rat receptor was not successful using all these three alignments, the reason of which maybe that some molecules adopt different conformations for rat receptor. |
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| Keywords: | CoMFA GABAA receptor antagonist fipronil |
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