About: The potential SARS-CoV-2 entry inhibitor

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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
title	The potential SARS-CoV-2 entry inhibitor
Creator	City, Jiapu Rd, Puzi Sec, W
source	BioRxiv
abstract	Outbreak of coronavirus disease 2019 (COVID-19) occurred in Wuhan and has rapidly spread to almost all parts of world. In coronaviruses, the receptor binding domain (RBD) in the distal part of S1 subunit of SARS-CoV-2 spike protein can directly bind to angiotensin converting enzyme 2 (ACE2). RBD promote viral entry into the host cells and is an important therapeutic target. In this study, we discovered that theaflavin showed the lower idock score (idock score: −7.95 kcal/mol). To confirm the result, we discovered that theaflavin showed FullFitness score of −991.21 kcal/mol and estimated ΔG of −8.53 kcal/mol for the most favorable interaction with contact area of SARS-CoV-2 RBD by SwissDock service. Regarding contact modes, hydrophobic interactions contribute significantly in binding and additional hydrogen bonds were formed between theaflavin and Arg454, Phe456, Asn460, Cys480, Gln493, Asn501 and Val503 of SARS-CoV-2 RBD, near the direct contact area with ACE2. Our results suggest that theaflavin could be the candidate of SARS-CoV-2 entry inhibitor for further study.
has issue date	2020-03-26(xsd:dateTime)
bibo:doi	10.1101/2020.03.26.009803
has license	biorxiv
sha1sum (hex)	b099da4f9383a056bc0c84d45b11622e90ba2214
schema:url	https://doi.org/10.1101/2020.03.26.009803
resource representing a document's title	The potential SARS-CoV-2 entry inhibitor
schema:publication	bioRxiv
resource representing a document's body	covid:b099da4f9383a056bc0c84d45b11622e90ba2214#body_text
is schema:about of	named entity 'SARS-CoV-2' named entity 'area' named entity 'confirm' named entity 'host' named entity 'SARS-CoV-2' »more»

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