期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 45, 期 5, 页码 1792-1798出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2010.01.011
关键词
3D-QSAR; AIDS; HIV-1 attachment inhibitors; CoMFA; CoMSIA
资金
- National Natural Science Foundation of P.R.China [90612016, 60773108]
- Ministry of Science and Technology of P.R.China [2005DKA64001]
A series of human immunodeficiency virus type 1 (HIV-1) attachment inhibitors were subjected to ligand-based 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 yielded satisfactory statistical data with the cross-validated q(2) value of 0.589 and the non-cross-validated r(2) value of 0.963. The cross-validated q(2) value of CoMSIA Model was 0.621 and the non-cross-validated r(2) value was 0.972. 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 attachment inhibitors. (C) 2010 Elsevier Masson SAS. All rights reserved.
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