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Molecular Modeling Analysis of Atorvastatin Drug Enantiomers

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dc.contributor.author Alnajjar, Radwan
dc.contributor.author Kawafi, Nagwa
dc.contributor.author Elmhdw, Maraia
dc.contributor.author Kamunya, Stephanie
dc.contributor.author Eltumi, Salem
dc.contributor.author F. Mohamed, Najwa
dc.date.accessioned 2021-03-10T10:24:00Z
dc.date.available 2021-03-10T10:24:00Z
dc.date.issued 2020-12-02
dc.identifier.uri http://repository.uob.edu.ly/handle/123456789/1487
dc.description.abstract In this work, Atorvastatin, one of the most selling drugs in the world for cardiovascular disease, was studied theoretically. Density functional theory (DFT) calculations were carried out on the four optical enantiomers (SS, SR, RS, RR) of Atorvastatin drug at B3LYP/6-31+G* level in the gas phase. The spectroscopic profiling (1H and 13C NMR chemical shifts) were compared with the available experimental data. Frontier molecular orbital (FMO), thermodynamic properties, the molecular electrostatic potential (MEP), total density of states (DOS) of the four enantiomers were reported, investigated. EHOMO, ELUMO and HOMO-LUMO energy gap (Eg; Δ), Electron affinity (A), Ionization Potential (I), the electronic chemical potential (μ), chemical hardness (η), and electrophilicity (ω) also obtained. The four enantiomers were docked into HMG-CoA reductase active site; their interactions and binding energies were reported and analyzed. en_US
dc.language.iso en en_US
dc.publisher Department of Pharmaceutical chemistry, Benghazi University, Libya en_US
dc.relation.ispartofseries Pharmacy College Research;
dc.relation.ispartofseries Pharmacy College Research;
dc.subject Atorvastatin en_US
dc.subject DFT en_US
dc.subject Docking en_US
dc.subject electronic descriptors en_US
dc.title Molecular Modeling Analysis of Atorvastatin Drug Enantiomers en_US
dc.type Working Paper en_US

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