Sunday , 3 March 2024

Quantum and molecular parameters-based QSAR study on Pyridinone derivatives of Anti-HIV drugs

S.S. Tomar1, Nadreen Banu1, Kaleem Ahmad2*
1Department of Chemistry R.S.S (P.G.) College Pilkhuwa, Hapur (U.P.)., India
2Department of Chemistry Mahila (P.G.) College Bahraich (U.P.)., India

Anti-HIV drug discovery has been increasingly focusing on HIV-1-RT (reverse transcriptase) as a potential therapeutic target. Pyridinone derivatives, belongs to non-nucleoside group of reverse transcriptase inhibitors (NNRTIs). A computational chemistry study has been performed on a series of Pyridinone derivatives as HIV-1-NNRT inhibitors. In order to search out a best QSAR model of drug with the help of MLR analysis. physiochemical descriptor Molar refractivity (MR), Molar Volume (MV), Parachor (Pc) and quantum chemical descriptor HOMO energy, LUMO energy, absolute hardness, Softness, Chemical Potential and Electro negativity. The 3D modeling and geometry optimization of the compounds have been done by semiempirical method with SPARTAN software. The study has shown the parameter adopted in this calculation is the semi-empirical PM3 based and made six different models .The QSAR model sixth provides a good arrangement between Obs log 1/c & predicted activity.  
Keywords: Absolute hardness, Chemical potential, Electro negativity, Global Softness, refractivity (MR), Molar Volume (MV),  HOMO, LUMO, Parachor (Pc). PM3


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