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 study of some selective phytochemicals against a hypothetical SARS-CoV-2 spike RBD using molecular docking tools Subject The topic of the resource ACE2; Coronavirus; COVID-19; In silico study; Mutated spike; Spike-RBD Description An account of the resource Background: This world is currently witnessing a pandemic outbreak of COVID-19? caused by a positive-strand RNA virus SARS-CoV-2. Millions have succumbed globally to the disease, and the numbers are increasing day by day. The viral genome enters into the human host through interaction between the spike protein (S) and host angiotensin-converting enzyme-2 (ACE2) proteins. S is the common target for most recently rolled-out vaccines across regions. A recent surge in single/multiple mutations in S region is of great concern as it may escape vaccine induced immunity. So far, the treatment regime with repurposed drugs has not been too successful. Hypothesis: Natural compounds are capable of targeting mutated spike protein by binding to its active site and destabilizing the spike-host ACE2 interaction. Materials and methods: A hypothetical mutated spike protein was constructed by incorporating twelve different mutations from twelve geographical locations simultaneously into the receptor-binding domain (RBD) and docked with ACE2 and seven phytochemicals namely allicin, capsaicin, cinnamaldehyde, curcumin, gingerol, piperine and zingeberene. Molecular Dynamic (MD) simulation and Principal Component Analysis (PCA) were finally used for validation of the docking results. Result: The docking results showed that curcumin and piperine were most potent to bind ACE2, mutated spike, and mutated spike-ACE2 complex, thereby restricting viral entry. ADME analysis also proved their drug candidature. The docking complexes were found to be stable by MD simulation. Conclusion: This result provides a significant insight about the phytochemicals' role, namely curcumin and piperine, as the potential therapeutic entities against mutated spike protein of SARS-CoV-2. 2021 Creator An entity primarily responsible for making the resource Nag A.; Paul S.; Banerjee R.; Kundu R. Source A related resource from which the described resource is derived Computers in Biology and Medicine, Vol-137 Publisher An entity responsible for making the resource available Elsevier Ltd 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/10.1016/j.compbiomed.2021.104818" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.compbiomed.2021.104818</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85113962801&amp;doi=10.1016%2Fj.compbiomed.2021.104818&amp;partnerID=40&amp;md5=213321e78f5719ca89485aa2495e68a5" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85113962801&amp;doi=10.1016%2fj.compbiomed.2021.104818&amp;partnerID=40&amp;md5=213321e78f5719ca89485aa2495e68a5</a> Rights Information about rights held in and over the resource All Open Access; Green Open Access Relation A related resource ISSN: 104825; PubMed ID: 34481181; CODEN: CBMDA 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 Nag A., Department of Life Sciences, CHRIST (Deemed to Be University), Bangalore, 560029, India; Paul S., School of Biotechnology, Presidency University, Canal Bank Rd, DG Block, Action Area 1D, New Town, 700156, West Bengal, India; Banerjee R., School of Biological and Environmental Sciences, Shoolini University, Solan, 173229, Himachal Pradesh, India; Kundu R., Department of Botany, University of Calcutta, 35, Ballygunge Circular Road, Kolkata, 700019, India