title: Interaction Studies of Withania Somnifera's Key Metabolite Withaferin A with Different Receptors Assoociated with Cardiovascular Disease.
abstract: 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.
authors.forename: Rekha
authors.initials: R
authors.lastname: Ravindran
authors.forename: Nitika
authors.initials: N
authors.lastname: Sharma
authors.forename: Sujata
authors.initials: S
authors.lastname: Roy
authors.forename: Ashoke R
authors.initials: AR
authors.lastname: Thakur
authors.forename: Subhadra
authors.initials: S
authors.lastname: Ganesh
authors.forename: Sriram
authors.initials: S
authors.lastname: Kumar
authors.forename: Jamuna
authors.initials: J
authors.lastname: Devi
authors.affiliation: Department of Biotechnology, Rajalakshmi Engineering College, Chennai -602105, India. sujataroy@rajalakshmi.edu.in.
authors.forename: Johanna
authors.initials: J
authors.lastname: Rajkumar
mesh_terms: D000214:Acyl Coenzyme A / Q000378:metabolism*; D002097:C-Reactive Protein / Q000378:metabolism; D002318:Cardiovascular Diseases / Q000378:metabolism*; D008024:Ligands; D062105:Molecular Docking Simulation; D018342:Receptors, Adrenergic, beta-1 / Q000378:metabolism*; D011960:Receptors, Estrogen / Q000378:metabolism; D032341:Withania; D054358:Withanolides / Q000494:pharmacology*; D014968:Xanthine Dehydrogenase / Q000378:metabolism
chemical_list: D000214:Acyl Coenzyme A; D008024:Ligands; D018342:Receptors, Adrenergic, beta-1; D011960:Receptors, Estrogen; D054358:Withanolides; C008047:3-hydroxy-3-methylglutaryl-coenzyme A; D002097:C-Reactive Protein; D014968:Xanthine Dehydrogenase; C009684:withaferin A