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摘要:
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.
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来源 :
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
ISSN: 1062-936X
年份: 2012
期: 7-8
卷: 23
页码: 683-703
3 . 0 0 0
JCR@2022
ESI学科: CHEMISTRY;
ESI高被引阀值:233
JCR分区:2
中科院分区:3