3D-QSAR studies of quinoline ring derivatives as HIV-1 integrase inhibitors

作者：Sun, X. H.; Guan, J. Q.; Tan, J. J.^*; Liu, C.; Wang, C. X.

来源：SAR and QSAR in Environmental Research, 2012, 23(7-8): 683-703.

DOI：10.1080/1062936X.2012.717541

• computer-aided drug design
• 3D-QSAR
• HIV-1 integrase inhibitor
• Comparative Molecular Field Analysis
• Comparative Molecular Similarity Induces Analysis
• Topomer Comparative Molecular Field Analysis

In the process of HIV-1 virus replication, integrase plays a quite important role. Integrase inhibitors of quinoline ring derivatives were analysed by the Comparative Molecular Field Analysis (CoMFA), Comparative Molecular Similarity Induces Analysis (CoMSIA) and Topomer CoMFA methods. Firstly, 77 compounds were selected to form the training and test sets. Secondly, predictive models were constructed with the CoMFA, CoMSIA and Topomer CoMFA methods. The CoMFA model yielded the best model with q(2) of 0.76 and r(training)(2) of 0.99, the CoMSIA model has q(2) = 0.70 and r(training)(2) of 0.99, while the Topomer CoMFA model has q(2) of 0.66 and r(training)(2) of 0.97. These results provide a helpful contribution to the design of novel highly active HIV-1 integrase inhibitors.

• 出版日期2012
• 单位北京工业大学