基于 HIV-1 附着抑制剂的 CoMFA 和 CoMSIA 研究。

CoMFA and CoMSIA studies on HIV-1 attachment inhibitors.

机构信息

College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, Gansu, PR China.

出版信息

Eur J Med Chem. 2010 May;45(5):1792-8. doi: 10.1016/j.ejmech.2010.01.011. Epub 2010 Jan 28.

DOI:10.1016/j.ejmech.2010.01.011

PMID:20149491

Abstract

A series of human immunodeficiency virus type 1 (HIV-1) attachment inhibitors were subjected to ligand-based three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. The CoMFA model yielded satisfactory statistical data with the cross-validated q2 value of 0.589 and the non-cross-validated r2 value of 0.963. The cross-validated q2 value of CoMSIA Model was 0.621 and the non-cross-validated r2 value was 0.972. From the cross-validated results, it can be seen that the CoMSIA model has a better predictive ability than CoMFA model. Based on the above results, the CoMFA and CoMSIA analyses can be used in the design of more potent HIV-1 attachment inhibitors.

摘要

采用比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）方法，对一系列人类免疫缺陷病毒 1 型（HIV-1）附着抑制剂进行基于配体的三维定量构效关系（3D-QSAR）研究。CoMFA 模型产生了令人满意的统计数据，其交叉验证 q2 值为 0.589，非交叉验证 r2 值为 0.963。CoMSIA 模型的交叉验证 q2 值为 0.621，非交叉验证 r2 值为 0.972。从交叉验证结果可以看出，CoMSIA 模型比 CoMFA 模型具有更好的预测能力。基于上述结果，CoMFA 和 CoMSIA 分析可用于设计更有效的 HIV-1 附着抑制剂。