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CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase.
Eur J Med Chem. 2010 Aug; 45(8):3413-9.EJ

Abstract

A series of quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase were subjected to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. The CoMFA model includes steric and electrostatic fields for the training set with the cross-validated q(2) value of 0.67 and the non-cross-validated r(2) value of 0.98. The cross-validated q(2) value of CoMSIA Model is 0.76 and the non-cross-vaildated r(2) value is 0.99. From the cross-validated results, it can be seen that the CoMSIA model has a better predictive ability than CoMFA model. Based on the above results, the CoMFA and CoMSIA analyses can be used in the design of more potent HIV-1 integrase inhibitors.

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Authors+Show Affiliations

Lu P
College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, Gansu, P.R. China.
Wei X
No affiliation info available
Zhang R
No affiliation info available

MeSH

Carboxylic AcidsHIV IntegraseHIV Integrase InhibitorsModels, MolecularMolecular ConformationQuantitative Structure-Activity RelationshipQuinolonesReproducibility of Results

Pub Type(s)

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

Language

eng

PubMed ID

20488589

Citation

Lu, Peng, et al. "CoMFA and CoMSIA 3D-QSAR Studies On Quionolone Caroxylic Acid Derivatives Inhibitors of HIV-1 Integrase." European Journal of Medicinal Chemistry, vol. 45, no. 8, 2010, pp. 3413-9.
Lu P, Wei X, Zhang R. CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase. Eur J Med Chem. 2010;45(8):3413-9.
Lu, P., Wei, X., & Zhang, R. (2010). CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase. European Journal of Medicinal Chemistry, 45(8), 3413-9. https://doi.org/10.1016/j.ejmech.2010.04.030
Lu P, Wei X, Zhang R. CoMFA and CoMSIA 3D-QSAR Studies On Quionolone Caroxylic Acid Derivatives Inhibitors of HIV-1 Integrase. Eur J Med Chem. 2010;45(8):3413-9. PubMed PMID: 20488589.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase. AU - Lu,Peng, AU - Wei,Xia, AU - Zhang,Ruisheng, Y1 - 2010/05/21/ PY - 2010/01/28/received PY - 2010/04/21/revised PY - 2010/04/25/accepted PY - 2010/5/22/entrez PY - 2010/5/22/pubmed PY - 2010/9/15/medline SP - 3413 EP - 9 JF - European journal of medicinal chemistry JO - Eur J Med Chem VL - 45 IS - 8 N2 - A series of quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase were subjected to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. The CoMFA model includes steric and electrostatic fields for the training set with the cross-validated q(2) value of 0.67 and the non-cross-validated r(2) value of 0.98. The cross-validated q(2) value of CoMSIA Model is 0.76 and the non-cross-vaildated r(2) value is 0.99. From the cross-validated results, it can be seen that the CoMSIA model has a better predictive ability than CoMFA model. Based on the above results, the CoMFA and CoMSIA analyses can be used in the design of more potent HIV-1 integrase inhibitors. SN - 1768-3254 UR - https://www.unboundmedicine.com/medline/citation/20488589/CoMFA_and_CoMSIA_3D_QSAR_studies_on_quionolone_caroxylic_acid_derivatives_inhibitors_of_HIV_1_integrase_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0223-5234(10)00312-0 DB - PRIME DP - Unbound Medicine ER -