Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource In-silico validation of novel therapeutic activities of withaferin a using molecular docking and dynamics studies Subject The topic of the resource Anti-cancer; anti-diabetic; cholesterol reduction; docking; W. somnifera; Withaferin A Description An account of the resource Withaferin A is a bioactive molecule of W. somnifera. We access its efficacy against various target proteins associated with Cancer, Type-II Diabetes and hypercholesterolemia using molecular docking. Although its efficacy against some of these targets have been reported earlier, we validate each mechanism in order to report the most appropriate mechanism of action. We explain the anti-cancer activity of Withaferin A by inhibition of Mortalin (mtHsp70) and Nrf2 protein with binding energies ?8.85 kcal/mol and ?12.59 kcal/mol respectively. Similarly, the anti-diabetic activity could be explained by inhibition of alpha and bet?-glucosidase with binding energies ?6.44 and ?4.43 kcal/mol respectively and the cholesterol reduction could be explained by its ability to inhibition of NPC1 and SRB1 with binding energies ?5.73 and ?7.16 kcal/mol respectively. The molecular dynamics of the apoprotein and the protein-ligand complex simulated for the best targets of each activity namely Nrf2 protein for anti-cancer, ?-glucosidase for anti-diabetic and SR-B1 for anti-hypercholesterolemia activity indicated the formation of stable complexes due to low RMSD deviations, low RMSF fluctuations and low RG values after the docking simulation. Finally, an ADME + T (Adsorption, distribution, metabolism, excretion and toxicity) prediction on Withaferin A showed that it obeyed all the Lipinskys rules and qualified the drug-like criteria. All these results validate that Withaferin A possess potential anti-cancer, anti-diabetic and cholesterol reducing properties. This is the first report that indicates the possibility of Withaferin A binding and inhibiting SR-B1 as a mechanism of its anti-hypercholesterolemia activity. 2022 Informa UK Limited, trading as Taylor &amp; Francis Group. Creator An entity primarily responsible for making the resource Surya Ulhas R.; Malaviya A. Source A related resource from which the described resource is derived Journal of Biomolecular Structure and Dynamics, Vol-41, No. 11, pp. 5045-5056. Publisher An entity responsible for making the resource available Taylor and Francis Ltd. Date A point or period of time associated with an event in the lifecycle of the resource 2023-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1080/07391102.2022.2078410" target="_blank" rel="noreferrer noopener">https://doi.org/10.1080/07391102.2022.2078410</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85130990119&amp;doi=10.1080%2F07391102.2022.2078410&amp;partnerID=40&amp;md5=81bf44bf77e37c68ef17ce04700610e6" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85130990119&amp;doi=10.1080%2f07391102.2022.2078410&amp;partnerID=40&amp;md5=81bf44bf77e37c68ef17ce04700610e6</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 7391102; PubMed ID: 35608923; CODEN: JBSDD Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Surya Ulhas R., Applied and Industrial Biotechnology Laboratory, Department of Life Sciences, CHRIST (Deemed-to-Be University), Karnataka, Bangalore, India, Faculty of life sciences, University of Jena, (Friedrich-Schiller-Universit Jena), Jena, Germany; Malaviya A., Applied and Industrial Biotechnology Laboratory, Department of Life Sciences, CHRIST (Deemed-to-Be University), Karnataka, Bangalore, India