About: Sars-cov-2 host entry and replication inhibitors from Indian ginseng: an in-silico approach

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About: Sars-cov-2 host entry and replication inhibitors from Indian ginseng: an in-silico approach 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	Sars-cov-2 host entry and replication inhibitors from Indian ginseng: an in-silico approach
Creator	Prasad, Satyendra Chikhale, Rupesh Gurav, Nilambari Gurav, Shailendra Patil, Rajesh Prasad, Rupali Shakya, Anshul Shrivastava, Sushant Sinha, Saurabh
Source	Medline; PMC
abstract	COVID-19 has ravaged the world and is the greatest of pandemics in modern human history, in the absence of treatment or vaccine, the mortality and morbidity rates are very high. The present investigation identifies potential leads from the plant Withania somnifera (Indian ginseng), a well-known antiviral, immunomodulatory, anti-inflammatory and a potent antioxidant plant, using molecular docking and dynamics studies. Two different protein targets of SARS-CoV-2 namely NSP15 endoribonuclease and receptor binding domain of prefusion spike protein from SARS-CoV-2 were targeted. Molecular docking studies suggested Withanoside X and Quercetin glucoside from W. somnifera have favorable interactions at the binding site of selected proteins, that is, 6W01 and 6M0J. The top-ranked phytochemicals from docking studies, subjected to 100 ns molecular dynamics (MD) suggested Withanoside X with the highest binding free energy (ΔG(bind) = −89.42 kcal/mol) as the most promising inhibitor. During MD studies, the molecule optimizes its conformation for better fitting with the receptor active site justifying the high binding affinity. Based on proven therapeutic, that is, immunomodulatory, antioxidant and anti-inflammatory roles and plausible potential against n-CoV-2 proteins, Indian ginseng could be one of the alternatives as an antiviral agent in the treatment of COVID 19. Communicated by Ramaswamy H. Sarma
has issue date	2020-06-22(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1778539
bibo:pmid	32568012
has license	no-cc
sha1sum (hex)	707b7d09c956ff48fb3c42b0384e43236af20678
schema:url	https://doi.org/10.1080/07391102.2020.1778539
resource representing a document's title	Sars-cov-2 host entry and replication inhibitors from Indian ginseng: an in-silico approach
has PubMed Central identifier	PMC7332873
has PubMed identifier	32568012
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:707b7d09c956ff48fb3c42b0384e43236af20678#body_text
is schema:about of	named entity 'endoribonuclease' named entity 'ginseng' named entity 'leads' named entity 'anti-inflammatory' named entity 'protein' named entity 'modern human' named entity 'SARS-COV-2' named entity 'INHIBITOR' named entity 'FREE ENERGY' covid:arg/707b7d09c956ff48fb3c42b0384e43236af20678 named entity 'ginseng' named entity 'potential' named entity 'COVID' named entity 'molecular dynamics' named entity 'protein' named entity 'Quercetin' named entity 'targets' named entity 'fitting' named entity 'human history' named entity 'inhibitor' named entity 'plant' named entity 'SARS-CoV-2' named entity 'binding affinity' named entity 'binding domain' named entity 'pandemics' named entity 'anti-inflammatory' named entity 'SARS-CoV-2' named entity 'immunomodulatory' named entity 'conformation' named entity 'ginseng' named entity 'COVID-19' named entity 'phytochemicals' named entity 'active site' named entity 'protein targets' named entity 'COVID' named entity 'morbidity rates' named entity 'Quercetin' named entity 'receptor' named entity 'vaccine' named entity 'immunomodulatory' named entity 'Withania somnifera' named entity 'nucleocapsid' named entity '2019-nCoV' named entity 'binding site' named entity 'angiotensin-converting enzyme 2' named entity 'hydrophobic' named entity 'health crisis' named entity 'H-bond' named entity 'glycoprotein' named entity 'ligand complexes' named entity 'solvation' named entity 'Europe' named entity 'glycoprotein' named entity 'WHO' named entity 'COVID-19' named entity 'barostat' named entity 'glycosylated' named entity 'oxane' named entity 'protein' named entity 'endoribonuclease' named entity 'Phe' named entity 'tropine' named entity 'receptor' named entity 'Gln' named entity 'binding site' named entity 'free energy' named entity 'Americas' named entity 'anti-inflammatory' named entity 'Glu' named entity 'phytochemicals' named entity 'viral replication' named entity 'thermostat' named entity 'Phe'

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