Withania somnifera commonly known as Ashwagandha in India is used in many herbal
formulations to treat various cardiovascular diseases. The key metabolite of this plant, Withaferin A
was analyzed for its molecular mechanism through docking studies on different targets of
cardiovascular disease. Six receptor proteins associated with cardiovascular disease were selected and
interaction studies were performed with Withaferin A using AutoDock Vina. CORINA was used to
model the small molecules and HBAT to compute the hydrogen bonding. Among the six targets, β1-
adrenergic receptors, HMG-CoA and Angiotensinogen-converting enzyme showed significant
interaction with Withaferin A. Pharmacophore modeling was done using PharmaGist to understand the pharmacophoric
potential of Withaferin A. Clustering of Withaferin A with different existing drug molecules for cardiovascular disease
was performed with ChemMine based on structural similarity and physicochemical properties. The ability of natural
active component, Withaferin A to interact with different receptors associated with cardiovascular disease was elucidated
with various modeling techniques. These studies conclusively revealed Withaferin A as a potent lead compound against
multiple targets associated with cardiovascular disease.
Keywords: Docking, Ashwagandha, herbal, beta receptor.
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