Abstract: In this study, a set of novel synthesized indole𝛽- diketo acid, diketo acid and carboxamide derivativeswas investigated by quantitative structure–activity relationship (QSAR) analysis using semi-empirical (PM3) based descriptors. The best molecular descriptors identified were LogP, polar area corresponding to absolute values of electrostatic potential greater than 75 (P-area(75)), Energy (E), Minimum values of electrostatic potential (as mapped onto an electron density surface) (MinEIPot), Polar surface area and Maximum values of electrostatic potential (as mapped onto an electron density surface) (MaxEIPot) that contributed to the anti-HIV activity of the indole𝛽- diketo acid, diketo acid and carboxamide derivatives as independent factors.
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