biostudies-literatureUnknown39(16)Das PThe 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^pro) 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 of biomolecular structure & dynamics6265-6280https://www.ebi.ac.uk/biostudies/studies/S-EPMC7441784biostudies-literatureIn-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M^pro) from flavonoid based phytochemical constituents of <i>Calendula officinalis</i>.PMC7441784Mandal MDas PBasak PMajumder RfalseIn-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M^pro) from flavonoid based phytochemical constituents of <i>Calendula officinalis</i>.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^pro) 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>2021-01-01T00:00:00Z2021 Oct2026-04-30T07:42:57.307Z2026-04-07T15:54:54.234ZS-EPMC74417843270595210.1080/07391102.2020.1796799