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作者:

Sun, X. H. (Sun, X. H..) | Guan, J. Q. (Guan, J. Q..) | Tan, J. J. (Tan, J. J..) | Liu, C. (Liu, C..) (学者:刘超) | Wang, C. X. (Wang, C. X..)

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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.

关键词:

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

作者机构:

  • [ 1 ] [Sun, X. H.]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing, Peoples R China
  • [ 2 ] [Guan, J. Q.]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing, Peoples R China
  • [ 3 ] [Tan, J. J.]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing, Peoples R China
  • [ 4 ] [Liu, C.]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing, Peoples R China
  • [ 5 ] [Wang, C. X.]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing, Peoples R China

通讯作者信息:

  • [Tan, J. J.]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing, Peoples R China

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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

被引次数:

WoS核心集被引频次: 10

SCOPUS被引频次: 11

ESI高被引论文在榜: 0 展开所有

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