College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, Gansu, P.R. China.
Eur J Med Chem. 2010 Aug;45(8):3413-9. doi: 10.1016/j.ejmech.2010.04.030. Epub 2010 May 21.
A series of quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase were subjected to 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 includes steric and electrostatic fields for the training set with the cross-validated q(2) value of 0.67 and the non-cross-validated r(2) value of 0.98. The cross-validated q(2) value of CoMSIA Model is 0.76 and the non-cross-vaildated r(2) value is 0.99. 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 integrase inhibitors.
一系列 HIV-1 整合酶的喹诺酮羧酸衍生物抑制剂被用于三维定量构效关系（3D-QSAR）研究，使用比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）方法。CoMFA 模型包括针对训练集的立体和静电场，其交叉验证 q(2) 值为 0.67，非交叉验证 r(2) 值为 0.98。CoMSIA 模型的交叉验证 q(2) 值为 0.76，非交叉验证 r(2) 值为 0.99。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 整合酶抑制剂。
