About: Quinolines-Based SARS-CoV-2 3CLpro and RdRp Inhibitors and Spike-RBD-ACE2 Inhibitor for Drug-Repurposing Against COVID-19: An in silico Analysis

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About: Quinolines-Based SARS-CoV-2 3CLpro and RdRp Inhibitors and Spike-RBD-ACE2 Inhibitor for Drug-Repurposing Against COVID-19: An in silico Analysis 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
title	Quinolines-Based SARS-CoV-2 3CLpro and RdRp Inhibitors and Spike-RBD-ACE2 Inhibitor for Drug-Repurposing Against COVID-19: An in silico Analysis
Creator	Duzgunes, Nejat Lim, Siew, Pheng Pandian, Shunmugiah Alexpandi, Rajaiah Freire De Mesquita, Joelma Sadiq, Fouzia Veera, Arumugam
source	Medline; PMC
abstract	The novel coronavirus SARS-CoV-2 disease “COVID-19” emerged in China and rapidly spread to other countries; due to its rapid worldwide spread, the WHO has declared this as a global emergency. As there is no specific treatment prescribed to treat COVID-19, the seeking of suitable therapeutics among existing drugs seems valuable. The structure availability of coronavirus macromolecules has encouraged the finding of conceivable anti-SARS-CoV-2 therapeutics through in silico analysis. The results reveal that quinoline,1,2,3,4-tetrahydro-1-[(2-phenylcyclopropyl)sulfonyl]-trans-(8CI) and saquinavir strongly interact with the active site (Cys-His catalytic dyad), thereby are predicted to hinder the activity of SARS-CoV-2 3CLpro. Out of 113 quinoline-drugs, elvitegravir and oxolinic acid are able to interact with the NTP entry-channel and thus interfere with the RNA-directed 5′-3′ polymerase activity of SARS-CoV-2 RdRp. The bioactivity-prediction results also validate the outcome of the docking study. Moreover, as SARS-CoV-2 Spike-glycoprotein uses human ACE2-receptor for viral entry, targeting the Spike-RBD-ACE2 has been viewed as a promising strategy to control the infection. The result shows rilapladib is the only quinoline that can interrupt the Spike-RBD-ACE2 complex. In conclusion, owing to their ability to target functional macromolecules of SARS-CoV-2, along with positive ADMET properties, quinoline,1,2,3,4-tetrahydro-1-[(2-phenylcyclopropyl)sulfonyl]-trans-(8CI), saquinavir, elvitegravir, oxolinic acid, and rilapladib are suggested for the treatment of COVID-19.
has issue date	2020-07-23(xsd:dateTime)
bibo:doi	10.3389/fmicb.2020.01796
bibo:pmid	32793181
has license	cc-by
sha1sum (hex)	4c2a8fc23733401df3fd299cdbc43eefb95205f7
schema:url	https://doi.org/10.3389/fmicb.2020.01796
resource representing a document's title	Quinolines-Based SARS-CoV-2 3CLpro and RdRp Inhibitors and Spike-RBD-ACE2 Inhibitor for Drug-Repurposing Against COVID-19: An in silico Analysis
has PubMed Central identifier	PMC7390959
has PubMed identifier	32793181
schema:publication	Front Microbiol
resource representing a document's body	covid:4c2a8fc23733401df3fd299cdbc43eefb95205f7#body_text
is schema:about of	named entity 'coronavirus' named entity 'study' named entity 'disease' named entity 'result' named entity 'ACE2' named entity 'docking' named entity 'viral entry' named entity 'activity' named entity 'oxolinic acid' named entity 'COVID-19' named entity 'emerged' named entity 'Out' named entity 'target' named entity 'saquinavir' named entity 'existing' named entity 'active site' named entity 'sulfonyl' named entity 'quinoline' named entity 'oxolinic acid' named entity 'interact' named entity 'SARS-CoV-2' named entity 'elvitegravir' named entity 'ACE2' named entity 'RdRp' named entity 'quinoline' named entity 'COVID-19' named entity 'quinoline' named entity 'RNA' named entity 'coronavirus' named entity 'NTP' named entity 'COVID-19' named entity 'viral entry' named entity '3CLpro' named entity 'ability' named entity 'elvitegravir' named entity 'garenoxacin' named entity 'BBB' named entity 'Hydrogen bond' named entity 'saquinavir' named entity 'enzyme' named entity 'elvitegravir' named entity 'SARS-CoV-2' named entity 'ATP' named entity 'Topological polar surface area' named entity 'host cells' named entity 'dry cough' named entity 'CYP3A4' named entity 'elvitegravir' named entity 'nucleoside triphosphate' named entity 'ACE2' named entity 'GSK' named entity 'positive sense' named entity 'enzyme' named entity 'RBD' named entity 'infectivity' named entity 'sitafloxacin' named entity 'genus' named entity 'CYP2D6' named entity 'PubChem' named entity 'ADMET' named entity 'anti-retroviral treatment' named entity 'quinolines' named entity '3CLpro' named entity 'nuclear hormone receptors' named entity 'RBD' named entity 'oxolinic acid' named entity 'RdRp' named entity 'RCT' named entity 'BBB' named entity 'non-toxic' named entity 'quinolines' named entity 'aminoacid' named entity '3CLpro' named entity 'rennin'

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