Density Functional Theory Study of the Molecular and Electronic Properties of Simvastatin, Warfarin, and Propranolol

Saumit Mahale

Abstract: This study used density functional theory (DFT) calculations in Gaussian 09 to compare the molecular and electronic properties of simvastatin, warfarin, and propranolol. Molecular geometries were optimized at the B3LYP/6-31G level, and frequency analyses confirmed the absence of imaginary frequencies. Frontier molecular orbital properties were evaluated in the optimized structures and under aqueous conditions. Simvastatin showed the largest HOMO-LUMO gap among the compounds studied, indicating comparatively greater electronic stability and lower reactivity, whereas propranolol showed a smaller gap. Under aqueous conditions, the HOMO-LUMO gap of warfarin decreased slightly, while that of propranolol increased and that of simvastatin showed little change. The calculated electronic descriptors further demonstrated differences among the three compounds. Overall, the results show that DFT calculations can provide useful comparative information on the electronic stability and reactivity of structurally different cardiovascular drugs.

Keywords: Simvastatin, Propranolol, Warfarin, Density Functional Theory, HOMO, LUMO

How to Cite?: Saumit Mahale, "Density Functional Theory Study of the Molecular and Electronic Properties of Simvastatin, Warfarin, and Propranolol", Volume 15 Issue 9, September 2026, International Journal of Science and Research (IJSR), Pages: 1026-1029, https://www.ijsr.net/getabstract.php?paperid=SR26913132751, DOI: https://dx.doi.org/10.21275/SR26913132751

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