About: A computational insight of the improved nicotine binding with ACE2-SARS-CoV-2 complex with its clinical impact

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About: A computational insight of the improved nicotine binding with ACE2-SARS-CoV-2 complex with its clinical impact 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
title	A computational insight of the improved nicotine binding with ACE2-SARS-CoV-2 complex with its clinical impact
Creator	Kumar, Senthil Kumar, Selvaa Wei, Haiyan
source	ArXiv
abstract	Smokers being witnessed with the mild adverse clinical symptoms of SARS-CoV-2, the in-silico study is intended to explore the effect of nicotine binding to the soluble angiotensin converting enzyme II (ACE2) receptor with or without SARS-CoV-2 binding. Nicotine established a stable interaction with the conserved amino acid residues: Asp382, Gly405, His378 and Tyr385 through His401 of the soluble ACE2 that seals its interaction with the INS1. Also, nicotine binding has significantly reduced the affinity score of ACE2 with INS1 to -12.6 kcal/mol (versus -15.7 kcal/mol without nicotine) and the interface area to 1933.6 square Angstrom (versus 2057.3 square Angstrom without nicotine). Nicotine exhibited a higher binding affinity score with ACE2-SARS-CoV-2 complex with -6.33 kcal/mol (Vs -5.24 kcal/mol without SARS-CoV-2) and a lowered inhibitory contant value of 22.95 micromolar (Vs 151.69 micromolar without SARS-CoV). Eventhough ACE2 is not a potential receptor for nicotine binding in the healthy people, in COVID19 patients, it may exhibit better binding affinity with the ACE2 receptor. In overall, nicotines strong preference for ACE2-SARS-CoV-2 complex might drastically reduce the SARS-CoV-2 virulence by intervening the ACE2 conserved residues interaction with the spike (S1) protein of SARS-CoV-2.
has issue date	2020-04-30(xsd:dateTime)
has license	arxiv
sha1sum (hex)	6c458e713520589bf1f7efc53113b34f372d325a
resource representing a document's title	A computational insight of the improved nicotine binding with ACE2-SARS-CoV-2 complex with its clinical impact
resource representing a document's body	covid:6c458e713520589bf1f7efc53113b34f372d325a#body_text
is schema:about of	named entity 'angiotensin' named entity 'acid' named entity 'ITS' named entity 'NICOTINE' named entity 'SMOKERS' »more»

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