3-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) OF HIV INTEGRASE INHIBITORS - A COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) STUDY

被引：95

作者：

RAGHAVAN, K ^{[1
]}

BUOLAMWINI, JK ^{[1
]}

FESEN, MR ^{[1
]}

POMMIER, Y ^{[1
]}

KOHN, KW ^{[1
]}

WEINSTEIN, JN ^{[1
]}

机构：

[1] NCI, DEV THERAPEUT PROGRAM, MOLEC PHARMACOL LAB, DIV CANC TREATMENT, BETHESDA, MD 20892 USA

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 1995年 / 38卷 / 06期

关键词：

D O I：

10.1021/jm00006a006

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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 r(2) as high as 0.8) were obtained.

引用

页码：890 / 897

页数：8

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