{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,5]],"date-time":"2026-06-05T14:08:19Z","timestamp":1780668499693,"version":"3.54.1"},"reference-count":50,"publisher":"F1000 Research Ltd","license":[{"start":{"date-parts":[[2022,4,7]],"date-time":"2022-04-07T00:00:00Z","timestamp":1649289600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100021734","name":"Leprosy Research Initiative","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100021734","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001411","name":"Indian Council of Medical Research","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001411","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001407","name":"Department of Biotechnology, Ministry of Science and Technology, India","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001407","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Research to Stop Neglected Tropical Diseases transmission"}],"content-domain":{"domain":["f1000research.com"],"crossmark-restriction":false},"short-container-title":["F1000Res"],"abstract":"<ns4:p>\n                    <ns4:bold>Background:<\/ns4:bold>\n                    COVID-19 has become a global threat. Since its first outbreak from Wuhan, China in December 2019, the SARS-CoV-2 virus has gone through structural changes arising due to mutations in its surface glycoprotein. These mutations have led to the emergence of different genetic variants threatening public health due to increased transmission and virulence. As new drug development is a long process, repurposing existing antiviral drugs with potential activity against SARS-CoV-2 might be a possible solution to mitigate the current situation.\n                  <\/ns4:p>\n                  <ns4:p>\n                    <ns4:bold>Methods:<\/ns4:bold>\n                    This study focused on utilizing molecular docking to determine the effect of potential drugs on several variants of concern (VOCs). The effect of various drugs such as baricitinib, favipiravir, lopinavir, remdesivir and dexamethasone, which might have the potential to treat SARS-CoV-2 infections as evident from previous studies, was investigated for different VOCs.\n                  <\/ns4:p>\n                  <ns4:p>\n                    <ns4:bold>Results:<\/ns4:bold>\n                    Remdesivir showed promising results for B.1.351 variant (binding energy: -7.3 kcal\/mol) with residues Gln319 and Val503 facilitating strong binding. Favipiravir showed favorable results against B.1.1.7 (binding energy: -5.6 kcal\/mol), B.1.351 (binding energy: -5.1 kcal\/mol) and B.1.617.2 (binding energy: -5 kcal\/mol). Molecular dynamics simulation for favipiravir\/B.1.1.7 was conducted and showed significant results in agreement with our findings.\n                  <\/ns4:p>\n                  <ns4:p>\n                    <ns4:bold>Conclusions:<\/ns4:bold>\n                    From structural modeling and molecular docking experiments, it is evident that mutations outside the receptor binding domain of surface glycoprotein do not have a sharp impact on drug binding affinity. Thus, the potential use of these drugs should be explored further for their antiviral effect against SARS-CoV-2 VOCs.\n                  <\/ns4:p>","DOI":"10.12688\/f1000research.109586.1","type":"journal-article","created":{"date-parts":[[2022,4,7]],"date-time":"2022-04-07T06:40:23Z","timestamp":1649313623000},"page":"400","update-policy":"https:\/\/doi.org\/10.12688\/f1000research.crossmark-policy","source":"Crossref","is-referenced-by-count":2,"title":["Interaction of surface glycoprotein of SARS-CoV-2 variants of concern with potential drug candidates: A molecular docking study"],"prefix":"10.12688","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3028-1419","authenticated-orcid":false,"given":"Anuj","family":"Mavlankar","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0254-504X","authenticated-orcid":false,"given":"Afzal","family":"Ansari","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mukul","family":"Sharma","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Purna","family":"Dwivedi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9453-8669","authenticated-orcid":false,"given":"Pushpendra","family":"Singh","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"2560","published-online":{"date-parts":[[2022,4,7]]},"reference":[{"key":"ref1","doi-asserted-by":"publisher","first-page":"117592","DOI":"10.1016\/j.lfs.2020.117592","article-title":"Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir against SARS-CoV-2 RNA dependent RNA polymerase (RdRp): A molecular docking study.","volume":"253","author":"A Elfiky","year":"2020","journal-title":"Life Sci."},{"key":"ref2","doi-asserted-by":"publisher","first-page":"157-160","DOI":"10.23750\/abm.v91i1.9397","article-title":"WHO Declares COVID-19 a Pandemic.","volume":"91","author":"D Cucinotta","year":"2020","journal-title":"Acta Bio-medica: Atenei Parmensis."},{"key":"ref4","article-title":"SARS-CoV-2 Variant Classifications and Definitions."},{"key":"ref5","doi-asserted-by":"publisher","first-page":"198-210","DOI":"10.1007\/s13337-021-00684-5","article-title":"Exploring status of emergency drugs and vaccine development in Covid-19 pandemic: an update.","volume":"32","author":"A Sharma","year":"2021","journal-title":"Virusdisease."},{"key":"ref6","article-title":"FDA Approves First Treatment for COVID-19."},{"key":"ref7","doi-asserted-by":"publisher","first-page":"244","DOI":"10.1186\/s13054-021-03662-x","article-title":"Emerging SARS-CoV-2 variants of concern and potential intervention approaches.","volume":"25","author":"J Khateeb","year":"2021","journal-title":"Crit. 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The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.","order":2,"name":"grant-information","label":"Grant Information"},{"value":"This is an open access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.","order":0,"name":"copyright-info","label":"Copyright"}]}}