Molecular Modeling of Vasodilatory Activity: Unveiling Novel Candidates Through Density Functional Theory, QSAR, and Molecular Dynamics.

ABSTRACT: Cardiovascular diseases (CVD) pose a significant global health challenge, requiring innovative therapeutic strategies. Vasodilators, which are central to vasodilation and blood pressure reduction, play a crucial role in cardiovascular treatment. This study integrates quantitative structure- (QSAR) modeling and molecular dynamics (MD) simulations to predict the biological activity and interactions of vasodilatory compounds with the aim to repurpose drugs already known and estimateing their potential use as vasodilators. By exploring molecular descriptors, such as electronegativity, softness, and highest occupied molecular orbital (HOMO) energy, this study identifies key structural features influencing vasodilatory effects, as it seems molecules with the same mechanism of actions present sim

SUBMITTER: Bernal A 

PROVIDER: S-EPMC11641664 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature