QSAR Analysis of Chromone Derivatives as HIV-1 Protease InhibitorsW. Samee and J. Ungwitayatorn*
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Quantitative structure-activity relationship (QSAR) of HIV-1 protease inhibitory activity of chromone derivatives was developed using multiple linear regression (MLR) analysis. The QSAR model generated using binding energies of chromones to the enzyme as single descriptor was of high statistical quality and predictive potential (cross-validated r2 or q2 = 0.941, non cross-validated r2 = 0.943, SPRESS = 6.256). The predictive abilities was comparable to those of previously studied 3D-QSAR (comparative molecular field analysis, CoMFA) model. The predicted (calculated) and experimental inhibitory activities were very well correlated. The resulting QSAR model can be used as a preliminary tool for screening purpose before costly and time-consuming synthesis.
Keyword:
QSAR, MLR, HIV-1 protease, Chromone derivatives, Docking
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