{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["39(16)"],"submitter":["Das P"],"pubmed_abstract":["The recent outbreak of the coronavirus disease COVID-19 is putting the world towards a great threat. A recent study revealed COVID-19 main protease (M<sup>pro</sup>) is responsible for the proteolytic mutation of this virus and is essential for its life cycle. Thus inhibition of this protease will eventually lead to the destruction of this virus. In-Silico Molecular docking was performed with the Native ligand and the 15 flavonoid based phytochemicals of <i>Calendula officinals</i> to check their binding affinity towards the COVID-19 main protease. Finally, the top 3 compounds with the highest affinity have been chosen for molecular dynamics simulation to analyses their dynamic properties and conformational flexibility or stability. In-Silico Docking showed that major phytochemicals of <i>"],"journal":["Journal of biomolecular structure & dynamics"],"pagination":["6265-6280"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC7441784"],"repository":["biostudies-literature"],"pubmed_title":["In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M<sup>pro</sup>) from flavonoid based phytochemical constituents of <i>Calendula officinalis</i>."],"pmcid":["PMC7441784"],"pubmed_authors":["Mandal M","Das P","Basak P","Majumder R"],"additional_accession":[]},"is_claimable":false,"name":"In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M<sup>pro</sup>) from flavonoid based phytochemical constituents of <i>Calendula officinalis</i>.","description":"The recent outbreak of the coronavirus disease COVID-19 is putting the world towards a great threat. A recent study revealed COVID-19 main protease (M<sup>pro</sup>) is responsible for the proteolytic mutation of this virus and is essential for its life cycle. Thus inhibition of this protease will eventually lead to the destruction of this virus. In-Silico Molecular docking was performed with the Native ligand and the 15 flavonoid based phytochemicals of <i>Calendula officinals</i> to check their binding affinity towards the COVID-19 main protease. Finally, the top 3 compounds with the highest affinity have been chosen for molecular dynamics simulation to analyses their dynamic properties and conformational flexibility or stability. In-Silico Docking showed that major phytochemicals of <i>","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Oct","modification":"2026-04-30T07:42:57.307Z","creation":"2026-04-07T15:54:54.234Z"},"accession":"S-EPMC7441784","cross_references":{"pubmed":["32705952"],"doi":["10.1080/07391102.2020.1796799"]}}