3D QSAR STUDY OF PYRIMIDINES AS HIV ENTRY INHIBITORS

Computation based QSAR study has been becoming a powerful tool in understanding the structural requirements for chemicals to bind with HIV entry receptors. A study was performed on a series of pyrimidienes derivatives as anti-HIV agents against HIV-1 (RP) by using molecular design suite - Vlife MDS. The study was performed on a series of 14 compounds (data set) using using random selection method for training and test data set. In this study multiple regression approach was applied to generate models. A significant model was obtained with r 2 = 0.9322, q 2 = 0.8261, r 2 pred = 0.6759 and with electrostatic descriptor E_594 and E907. QSAR Equation is concluded that less electronegative groups are required in region of E594 * E907. The molecular field analysis (MFA) contour plots provided further understanding of the relationship between structural features of substituted pyrimidines darivatives and their activities which should be applicable to design newer potential anti-HIV agents.

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