Quantum Molecular Modeling of Piperdine-4-Carboxamide Derivative CCR5 Antagonist (TAK-220) With Anti-HIV-1 Activity

Neelu Agrawal*¹, Parvinder Khanuja^2
1Department of Chemistry, M.L.C. Govt. G.P.G. College, Khandwa, M.P, India
²Department of Chemistry, S.N.P.G. College, Khandwa, M.P, India

A B S T R A C T
QSAR and SAR studies on the Piperidine-4-Crboxamide Derivatives as non- nucleotide reverse transcriptase inhibitor of HIV-1 using the topological, physicochemical, and hydrophobic parameters, indicator parameters along with the quantum parameters. Application of multiple linear regression analysis indicated that a combination of different molecular descriptors and the indicator parameters yielded a statistically significant model for the prediction of activity, CCR₅^alogIC₅₀ . The final selection of a potential Piperidine-4-Carboxamide Derivatives as non- nucleotide reverse transcriptase inhibitor of HIV-1 is made by the quantum molecular modeling.
Keywords: QSAR, Anti HIV-1, Topological indices, physicochemical properties and quantum descriptors and logIC₅₀.