3D-QSAR studies on betulinic acid and betulin derivatives as anti-HIV-1 agents using CoMFA and CoMSIA

Abstract

3D-QSAR studies were performed on a series of betulinic acid and betulin derivatives with anti-HIV-1 activities. 3D-QSAR models of analysis A and analysis B, which were related to two activity indexes EC 50 and TI, respectively, were built by using CoMFA and CoMSIA. The analysis A resulted from 41 molecules gave r cv 2 values of 0.664 and 0.718, r 2 values of 0.979 and 0.955, respectively. The analysis B also resulted from 41 molecules gave r cv 2 values of 0.570 and 0.559, r 2 values of 0.938 and 0.933, respectively. The contour maps generated from the two analyses provided the regions in space where interactive fields may influence the activity. The results could serve as a useful guide for the design of potential betulinic acid and betulin derivatives with better anti-HIV-1 activity.