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.
