About: Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches

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About: Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches Goto Sponge NotDistinct Permalink

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

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches
Creator	Kumar, Anuj Sharma, Mansi Bhushan, Arvind Choudhir, Gourav Rathore, Madhu Tyagi, Pankaj Kumar Shukla, Sanjeev
Source	Medline; PMC
abstract	Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is a novel corona virus that causes corona virus disease 2019 (COVID-19). The COVID-19 rapidly spread across the nations with high mortality rate even as very little is known to contain the virus at present. In the current study, we report novel natural metabolites namely, ursolic acid, carvacrol and oleanolic acid as the potential inhibitors against main protease (M(pro)) of COVID-19 by using integrated molecular modeling approaches. From a combination of molecular docking and molecular dynamic (MD) simulations, we found three ligands bound to protease during 50 ns of MD simulations. Furthermore, the molecular mechanic/generalized/Born/Poisson-Boltzmann surface area (MM/G/P/BSA) free energy calculations showed that these chemical molecules have stable and favourable energies causing strong binding with binding site of M(pro) protein. All these three molecules, namely, ursolic acid, carvacrol and oleanolic acid, have passed the ADME (Absorption, Distribution, Metabolism, and Excretion) property as well as Lipinski’s rule of five. The study provides a basic foundation and suggests that the three phytochemicals, viz. ursolic acid, carvacrol and oleanolic acid could serve as potential inhibitors in regulating the M(pro) protein’s function and controlling viral replication. Communicated by Ramaswamy H. Sarma
has issue date	2020-06-04(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1772112
bibo:pmid	32448034
has license	no-cc
sha1sum (hex)	a4ce85248f23e12b117088024074a1d406a7553c
schema:url	https://doi.org/10.1080/07391102.2020.1772112
resource representing a document's title	Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches
has PubMed Central identifier	PMC7284142
has PubMed identifier	32448034
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:a4ce85248f23e12b117088024074a1d406a7553c#body_text
is schema:about of	named entity 'generalized' named entity 'Metabolism' named entity 'controlling' named entity 'free energy' named entity 'pro' named entity 'Severe acute respiratory syndrome coronavirus' named entity 'mechanic' named entity 'MOLECULAR' named entity 'BASIC' named entity 'STABLE' named entity 'STUDY' named entity 'PASSED' named entity 'SITE OF' named entity 'CORONA' named entity 'MD SIMULATIONS' named entity 'BORN' named entity 'PROVIDES' named entity 'INTEGRATED' named entity 'CARVACROL' named entity 'COMBINATION' named entity 'SURFACE AREA' named entity 'molecular' named entity 'serve' named entity 'acid' named entity 'natural' named entity 'binding' named entity 'regulating' named entity 'metabolites' named entity 'virus' named entity 'protease' named entity 'ligands' named entity 'COVID' named entity 'carvacrol' named entity 'protease' named entity 'ursolic acid' named entity 'oleanolic acid' named entity 'molecular docking' named entity 'mortality rate' named entity 'phytochemical' named entity 'acid' named entity 'oleanolic acid' named entity 'protein' named entity 'ursolic acid' named entity 'COVID' named entity 'ketoamide' named entity 'Carvacrol' named entity 'Betacoronavirus' named entity 'hydrogen bond' named entity 'invitro' named entity 'viral genome' named entity 'protease' named entity 'phytochemical' named entity 'oleanolic acid' named entity 'protein' named entity 'PDB' named entity 'essential oil' named entity 'antiviral activity' named entity 'oleanolic acid' named entity 'free energy' named entity 'covid19' named entity 'COVID-19' named entity 'SARS-COV-2' named entity 'carvacrol' named entity 'molecular dynamics' named entity 'Jaipur' named entity 'protein complexes' named entity 'oleanolic acid' named entity 'SASA' named entity 'phytochemicals' named entity 'amino acid' named entity 'protease' named entity 'SARS-CoV-2' named entity 'oregano' named entity 'TPSA' named entity 'COVID-19 disease'

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