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 A molecular docking study of SARS-CoV-2 main protease against phytochemicals of Boerhavia diffusa Linn. for novel COVID-19 drug discovery Subject The topic of the resource Bioquercetin; Biorobin; Boerhavia diffusa; Boerhavisterol; Covid-19; SARS-CoV-2 Description An account of the resource SARS-CoV-2, the causative virus of the Corona virus disease that was first recorded in 2019 (COVID-19), has already affected over 110 million people across the world with no clear targeted drug therapy that can be efficiently administered to the wide spread victims. This study tries to discover a novel potential inhibitor to the main protease of the virus, by computer aided drug discovery where various major active phytochemicals of the plant Boerhavia diffusa Linn. namely 2-3-4 beta-Ecdysone, Bioquercetin, Biorobin, Boeravinone J, Boerhavisterol, kaempferol, Liriodendrin, quercetin and trans-caftaric acid were docked to SAR-CoV-2 Main Protease using Molecular docking server. The ligands that showed the least binding energy were Biorobin with ? 8.17kcal/mol, Bioquercetin with ? 7.97kcal/mol and Boerhavisterol with ? 6.77kcal/mol. These binding energies were found to be favorable for an efficient docking and resultant inhibition of the viral main protease. The graphical illustrations and visualizations of the docking were obtained along with inhibition constant, intermolecular energy (total and degenerate), interaction surfaces and HB Plot for all the successfully docked conditions of all the 9 ligands mentioned. Additionally the druglikeness of the top 3 hits namely Bioquercetin, Biorobin and Boeravisterol were tested by ADME studies and Boeravisterol was found to be a suitable candidate obeying the Lipinskys rule. Since the main protease of SARS has been reported to possess structural similarity with the main protease of MERS, comparative docking of these ligands were also carried out on the MERS Mpro, however the binding energies for this target was found to be unfavorable for spontaneous binding. From these results, it was concluded that Boerhavia diffusa possess potential therapeutic properties against COVID-19. 2021, Indian Virological Society. Creator An entity primarily responsible for making the resource Rutwick Surya U.; Praveen N. Source A related resource from which the described resource is derived VirusDisease, Vol-32, No. 1, pp. 46-54. Publisher An entity responsible for making the resource available Springer Date A point or period of time associated with an event in the lifecycle of the resource 2021-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1007/s13337-021-00683-6" target="_blank" rel="noreferrer noopener">https://doi.org/10.1007/s13337-021-00683-6</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85103008517&amp;doi=10.1007%2Fs13337-021-00683-6&amp;partnerID=40&amp;md5=d4b721ddb97562da5eac2ccacba5d106" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85103008517&amp;doi=10.1007%2fs13337-021-00683-6&amp;partnerID=40&amp;md5=d4b721ddb97562da5eac2ccacba5d106</a> Rights Information about rights held in and over the resource All Open Access; Green Open Access; Hybrid Gold Open Access Relation A related resource ISSN: 23473584 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 Rutwick Surya U., Department of Life Sciences, CHRIST (Deemed To Be University), Hosur Road, Bengaluru, 560029, Karnataka, India; Praveen N., Department of Life Sciences, CHRIST (Deemed To Be University), Hosur Road, Bengaluru, 560029, Karnataka, India