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3D-QSAR studies of quinoline ring derivatives as HIV-1 integrase inhibitors.
SAR QSAR Environ Res. 2012 Oct; 23(7-8):683-703.SQ

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 [Formula: see text] of 0.99, the CoMSIA model has q (2)= 0.70 and [Formula: see text] of 0.99, while the Topomer CoMFA model has q (2) of 0.66 and [Formula: see text] of 0.97. These results provide a helpful contribution to the design of novel highly active HIV-1 integrase inhibitors.

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Publisher Full Text (DOI)

Authors+Show Affiliations

Sun XH
College of Life Science and Bio-engineering, Beijing University of Technology, Beijing, China.
Guan JQ
No affiliation info available
Tan JJ
No affiliation info available
Liu C
No affiliation info available
Wang CX
No affiliation info available

MeSH

Anti-HIV AgentsHIV IntegraseHIV Integrase InhibitorsHIV-1HumansQuantitative Structure-Activity RelationshipQuinolines

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

22991976

Citation

Sun, X H., et al. "3D-QSAR Studies of Quinoline Ring Derivatives as HIV-1 Integrase Inhibitors." SAR and QSAR in Environmental Research, vol. 23, no. 7-8, 2012, pp. 683-703.
Sun XH, Guan JQ, Tan JJ, et al. 3D-QSAR studies of quinoline ring derivatives as HIV-1 integrase inhibitors. SAR QSAR Environ Res. 2012;23(7-8):683-703.
Sun, X. H., Guan, J. Q., Tan, J. J., Liu, C., & Wang, C. X. (2012). 3D-QSAR studies of quinoline ring derivatives as HIV-1 integrase inhibitors. SAR and QSAR in Environmental Research, 23(7-8), 683-703. https://doi.org/10.1080/1062936X.2012.717541
Sun XH, et al. 3D-QSAR Studies of Quinoline Ring Derivatives as HIV-1 Integrase Inhibitors. SAR QSAR Environ Res. 2012;23(7-8):683-703. PubMed PMID: 22991976.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - 3D-QSAR studies of quinoline ring derivatives as HIV-1 integrase inhibitors. AU - Sun,X H, AU - Guan,J Q, AU - Tan,J J, AU - Liu,C, AU - Wang,C X, Y1 - 2012/09/20/ PY - 2012/9/21/entrez PY - 2012/9/21/pubmed PY - 2013/4/13/medline SP - 683 EP - 703 JF - SAR and QSAR in environmental research JO - SAR QSAR Environ Res VL - 23 IS - 7-8 N2 - 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 [Formula: see text] of 0.99, the CoMSIA model has q (2)= 0.70 and [Formula: see text] of 0.99, while the Topomer CoMFA model has q (2) of 0.66 and [Formula: see text] of 0.97. These results provide a helpful contribution to the design of novel highly active HIV-1 integrase inhibitors. SN - 1029-046X UR - https://www.unboundmedicine.com/medline/citation/22991976/3D_QSAR_studies_of_quinoline_ring_derivatives_as_HIV_1_integrase_inhibitors_ DB - PRIME DP - Unbound Medicine ER -