About: Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (M(pro)) of SARS-CoV-2 and inhibit its activity

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About: Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (M(pro)) of SARS-CoV-2 and inhibit its activity Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.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	Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (M(pro)) of SARS-CoV-2 and inhibit its activity
Creator	Kaul, Sunil Kaur Dhanjal, Jaspreet Kumar, Vipul Sundar, Durai Wadhwa, Renu
Source	Medline; PMC
abstract	The recent novel coronavirus, Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2/2019-nCoV) has caused a large number of deaths around the globe. There is an urgent need to understand this new virus and develop prophylactic and therapeutic drugs. Since drug development is an expensive, intense and time-consuming path, timely repurposing of the existing drugs is often explored wherein the research avenues including genomics, bioinformatics, molecular modeling approaches offer valuable strengths. Here, we have examined the binding potential of Withaferin-A (Wi-A), Withanone (Wi-N) (active withanolides of Ashwagandha) and Caffeic Acid Phenethyl Ester (CAPE, bioactive ingredient of propolis) to a highly conserved protein, M(pro) of SARS-CoV-2. We found that Wi-N and CAPE, but not Wi-A, bind to the substrate-binding pocket of SARS-CoV-2 M(pro) with efficacy and binding energies equivalent to an already claimed N3 protease inhibitor. Similar to N3 inhibitor, Wi-N and CAPE were interacting with the highly conserved residues of the proteases of coronaviruses. The binding stability of these molecules was further analyzed using molecular dynamics simulations. The binding free energies calculated using MM/GBSA for N3 inhibitor, CAPE and Wi-N were also comparable. Data presented here predicted that these natural compounds may possess the potential to inhibit the functional activity of SARS-CoV-2 protease (an essential protein for virus survival), and hence (i) may connect to save time and cost required for designing/development, and initial screening for anti-COVID drugs, (ii) may offer some therapeutic value for the management of novel fatal coronavirus disease, (iii) warrants prioritized further validation in the laboratory and clinical tests. Communicated by Ramaswamy H. Sarma
has issue date	2020-06-01(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1772108
bibo:pmid	32431217
has license	no-cc
sha1sum (hex)	35b3363ab3b92573a3a8818fd12094872c5a4604
schema:url	https://doi.org/10.1080/07391102.2020.1772108
resource representing a document's title	Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (M(pro)) of SARS-CoV-2 and inhibit its activity
has PubMed Central identifier	PMC7284143
has PubMed identifier	32431217
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:35b3363ab3b92573a3a8818fd12094872c5a4604#body_text
is schema:about of	named entity 'Severe Acute Respiratory Syndrome Coronavirus 2' named entity 'calculated' named entity 'comparable' named entity 'initial' named entity 'ester' named entity 'ANALYZED' named entity 'COST' named entity 'VIRUS' named entity 'FUNCTIONAL' named entity 'FOUND' named entity 'MANAGEMENT' named entity 'POSSESS' named entity 'MOLECULES' named entity 'PROTEASE INHIBITOR' named entity 'PROTEIN' named entity 'REQUIRED' named entity 'develop' named entity 'pocket' named entity 'propolis' named entity 'inhibitor' named entity 'inhibit' named entity 'connect' named entity 'functional' named entity 'drug development' named entity 'simulations' named entity 'globe' named entity 'virus' named entity 'Here' named entity 'tests' named entity 'cost' named entity 'SARS-CoV-2' named entity 'functional activity' named entity 'therapeutic drugs' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'coronaviruses' named entity 'protein' named entity 'bioactive ingredient' named entity 'GBSA' named entity 'SARS-CoV-2' named entity 'interact' named entity 'SARS-CoV-2' named entity 'caffeic acid phenethyl ester' named entity 'coronaviruses' named entity 'malaria' named entity 'SARS-CoV-2' named entity 'Schrodinger' named entity 'CAPE' named entity 'GBSA' named entity 'viral infection' named entity 'sneezing' named entity 'protein backbone' named entity 'D.S.' named entity 'PDB' named entity 'functional activity' named entity 'Schrodinger' named entity 'COVID' named entity 'Maruta' named entity 'receptor' named entity 'infection' named entity 'polar interactions' named entity 'RMSD' named entity 'HCV' named entity 'HIV' named entity 'enzyme' named entity 'kcal' named entity 'RMSD' named entity 'CAPE' named entity 'fibroblast cells' named entity 'respiratory infections' named entity 'host cell' named entity 'Vaccines' named entity 'conserved residues' named entity 'common cold' named entity 'inflammation' named entity 'sindbis virus' named entity 'honeybee'

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