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A novel coronavirus (severe acute respiratory syndrome coronavirus 2 [SARS\u2010CoV\u20102]) is responsible for the associated coronavirus disease (COVID\u201019), which causes serious or even fatal respiratory tract infection and yet no approved therapeutics or effective treatment is currently available to combat the outbreak. Due to\u00a0the emergency, the drug repurposing approach is being explored for COVID\u201019. In this study, we attempt to understand the potential mechanism and also the effect of the approved antiviral drugs against the SARS\u2010CoV\u20102 main protease (Mpro). To understand the mechanism of inhibition of the malaria drug hydroxychloroquine (HCQ) against SARS\u2010CoV\u20102, we performed molecular interaction studies. The studies revealed that HCQ docked at the active site of the Human ACE2 receptor as a possible way of inhibition. Our in silico analysis revealed that the three drugs Lopinavir, Ritonavir, and Remdesivir showed interaction with the active site residues of Mpro. During molecular dynamics simulation, based on the binding free energy contributions, Lopinavir showed better results than Ritonavir and Remdesivir.<\/jats:p>","DOI":"10.1002\/jcb.30174","type":"journal-article","created":{"date-parts":[[2021,11,6]],"date-time":"2021-11-06T11:54:23Z","timestamp":1636199663000},"page":"347-358","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Understanding the binding mechanism for potential inhibition of SARS\u2010CoV\u20102 Mpro and exploring the modes of ACE2 inhibition by hydroxychloroquine"],"prefix":"10.1002","volume":"123","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6108-9040","authenticated-orcid":false,"given":"Manisha","family":"Choudhury","sequence":"first","affiliation":[{"name":"Department of Biosciences and Bioengineering IIT Bombay Mumbai Maharashtra India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2774-853X","authenticated-orcid":false,"given":"Anantha K.","family":"Dhanabalan","sequence":"additional","affiliation":[{"name":"CAS in Crystallography and Biophysics University of Madras Chennai Tamil Nadu India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nabajyoti","family":"Goswami","sequence":"additional","affiliation":[{"name":"Bioinformatics Infrastructure Facility, College of Veterinary Science Assam Agricultural University, Khanapara Guwahati Assam India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2021,11,6]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijid.2020.01.009"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41422-020-0282-0"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/wsbm.1337"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(14)62449-1"},{"key":"e_1_2_9_6_1","first-page":"95","article-title":"HIV protease inhibitors: a review of molecular selectivity and toxicity","volume":"7","author":"Wang Y","year":"2015","journal-title":"HIV AIDS (Auckl)"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tim.2018.04.004"},{"key":"e_1_2_9_8_1","first-page":"1","article-title":"Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS\u2010CoV\u20102 protease against COVID\u201019","volume":"39","author":"Muralidharan N","year":"2020","journal-title":"J Biomol Struct Dyn"},{"key":"e_1_2_9_9_1","first-page":"1","article-title":"Identification of bioactive molecules from tea plant as SARS\u2010CoV\u20102 main protease inhibitors","author":"Bhardwaj VK","year":"2020","journal-title":"J Biomol Struct Dyn"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiomed.2020.104117"},{"key":"e_1_2_9_11_1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3389\/fmed.2021.684020","article-title":"Bioactive molecules of tea as potential inhibitors for RNA\u2010dependent RNA polymerase of SARS\u2010CoV\u20102","volume":"8","author":"Bhardwaj VK","year":"2021","journal-title":"Front Med"},{"key":"e_1_2_9_12_1","doi-asserted-by":"crossref","unstructured":"SinghR KumarV SharmaJ PurohitR. 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