About: In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M(pro)) from flavonoid based phytochemical constituents of Calendula officinalis

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About: In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M(pro)) from flavonoid based phytochemical constituents of Calendula officinalis Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M(pro)) from flavonoid based phytochemical constituents of Calendula officinalis
Creator	Basak, Piyali Das, Pratik Majumder, Ranabir Mandal, Mahitosh
Source	Medline; PMC
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(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 Calendula officinals 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 Calendula officinals i.e. rutin, isorhamnetin-3-O-β-D, calendoflaside, narcissin, calendulaglycoside B, calenduloside, calendoflavoside have better binding energy than the native ligand (inhibitor N3). MD simulation of 100 ns revealed that all the protease-ligand docked complexes are overall stable as compare to M(pro)-native ligand (inhibitor N3) complex. Overall, rutin and caledoflaside showed better stability, compactness, and flexibility. Our in silico (Virtual molecular docking and Molecular dynamics simulation) studies pointed out that flavonoid based phytochemicals of calendula (rutin, isorhamnetin-3-O-β-D, calendoflaside) may be highly effective for inhibiting M(pro) which is the main protease for SARS-CoV-2 causing the deadly disease COVID-19. Rutin is already used as a drug and the other two compounds can be made available for future use. Thus the study points a way to combat COVID-19 by the use of major flavonoid based phytochemicals of Calendula officinals. Communicated by Ramaswamy H. Sarma
has issue date	2020-07-24(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1796799
bibo:pmid	32705952
has license	no-cc
sha1sum (hex)	418f7e7d6fb251100857ba8cdc8efea41fe8e546
schema:url	https://doi.org/10.1080/07391102.2020.1796799
resource representing a document's title	In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M(pro)) from flavonoid based phytochemical constituents of Calendula officinalis
has PubMed Central identifier	PMC7441784
has PubMed identifier	32705952
schema:publication	Journal of biomolecular structure & dynamics
resource representing a document's body	covid:418f7e7d6fb251100857ba8cdc8efea41fe8e546#body_text
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