• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
搜索

Author:

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

Indexed by:

Scopus SCIE PubMed

Abstract:

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.

Keyword:

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

Author Community:

  • [ 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

Reprint Author's Address:

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

Show more details

Related Keywords:

Source :

SAR AND QSAR IN ENVIRONMENTAL RESEARCH

ISSN: 1062-936X

Year: 2012

Issue: 7-8

Volume: 23

Page: 683-703

3 . 0 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 10

SCOPUS Cited Count: 11

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

Online/Total:648/5295325
Address:BJUT Library(100 Pingleyuan,Chaoyang District,Beijing 100124, China Post Code:100124) Contact Us:010-67392185
Copyright:BJUT Library Technical Support:Beijing Aegean Software Co., Ltd.