CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase.
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.
Lu
Peng
P
College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, Gansu, P.R. China.
Wei
Xia
X
Zhang
Ruisheng
R
D002264:Carboxylic Acids / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D019427:HIV Integrase / Q000378:metabolism*; D019428:HIV Integrase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D008958:Models, Molecular; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D015363:Quinolones / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D015203:Reproducibility of Results
D002264:Carboxylic Acids; D019428:HIV Integrase Inhibitors; D015363:Quinolones; D019427:HIV Integrase; C514801:p31 integrase protein, Human immunodeficiency virus 1