CoMFA and CoMSIA studies on HIV-1 attachment inhibitors.
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 q2 value of 0.589 and the non-cross-validated r2 value of 0.963. The cross-validated q2 value of CoMSIA Model was 0.621 and the non-cross-validated r2 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.
College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, Gansu, PR China. larvap07@gmail.com
Peng
P
Lu
Xia
X
Wei
Ruisheng
R
Zhang
D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology*; D015497:HIV-1 / Q000187:drug effects* / Q000378:metabolism*; D008958:Models, Molecular; D008970:Molecular Weight; D021281:Quantitative Structure-Activity Relationship
D019380:Anti-HIV Agents