HIV整合酶抑制剂的三维定量构效关系（QSAR）：一项比较分子场分析（CoMFA）研究。
Three-dimensional quantitative structure-activity relationship (QSAR) of HIV integrase inhibitors: a comparative molecular field analysis (CoMFA) study.
作者信息
Raghavan K, Buolamwini J K, Fesen M R, Pommier Y, Kohn K W, Weinstein J N
机构信息
Laboratory of Molecular Pharmacology, National Cancer Institute, National Institutes of Health, Bethesda, Maryland 20892.
出版信息
J Med Chem. 1995 Mar 17;38(6):890-7. doi: 10.1021/jm00006a006.
We present the results from a comparative molecular field analysis (CoMFA) of a set of flavone analogs that inhibit HIV-1 integrase-mediated cleavage (3'-processing step) and integration (strand transfer step) in vitro. The results indicate a strong correlation between the inhibitory activity of these flavones and the steric and electrostatic fields around them. CoMFA quantitative structure-activity relationship models with considerable predictive ability (cross-validated r2 as high as 0.8) were obtained.
我们展示了一组黄酮类似物的比较分子场分析（CoMFA）结果，这些类似物在体外可抑制HIV-1整合酶介导的切割（3'加工步骤）和整合（链转移步骤）。结果表明，这些黄酮的抑制活性与其周围的空间和静电场之间存在很强的相关性。获得了具有相当预测能力（交叉验证的r2高达0.8）的CoMFA定量构效关系模型。
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