About: Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL(pro)

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About: Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL(pro) Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL(pro)
Creator	Alqahtani, Safar Alamri, Mubarak Salo-Ahen, Outi Tahir Ul Qamar, Muhammad Froeyen, Matheus Usman Mirza, Muhammad Bhadane, Rajendra Muneer, Iqra
topic	covid:0ea05ffbfc4e220743e02b8c7b0d66f88138474b#this
Source	Medline; PMC; WHO
abstract	The SARS-CoV-2 was confirmed to cause the global pandemic of coronavirus disease 2019 (COVID-19). The 3-chymotrypsin-like protease (3CLpro), an essential enzyme for viral replication, is a valid target to combat SARS-CoV and MERS-CoV. In this work, we present a structure-based study to identify potential covalent inhibitors containing a variety of chemical warheads. The targeted Asinex Focused Covalent (AFCL) library was screened based on different reaction types and potential covalent inhibitors were identified. In addition, we screened FDA-approved protease inhibitors to find candidates to be repurposed against SARS-CoV-2 3CLpro. A number of compounds with significant covalent docking scores were identified. These compounds were able to establish a covalent bond (C–S) with the reactive thiol group of Cys145 and to form favorable interactions with residues lining the substrate-binding site. Moreover, paritaprevir and simeprevir from FDA-approved protease inhibitors were identified as potential inhibitors of SARS-CoV-2 3CLpro. The mechanism and dynamic stability of binding between the identified compounds and SARS-CoV-2 3CLpro were characterized by molecular dynamics (MD) simulations. The identified compounds are potential inhibitors worthy of further development as COVID-19 drugs. Importantly, the identified FDA-approved anti-hepatitis-C virus (HCV) drugs paritaprevir and simeprevir could be ready for clinical trials to treat infected patients and help curb COVID-19. Communicated by Ramaswamy H. Sarma
has issue date	2020-06-24(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1782768
bibo:pmid	32579061
has license	no-cc
sha1sum (hex)	0ea05ffbfc4e220743e02b8c7b0d66f88138474b
schema:url	https://doi.org/10.1080/07391102.2020.1782768
resource representing a document's title	Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL(pro)
has PubMed Central identifier	PMC7332866
has PubMed identifier	32579061
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:0ea05ffbfc4e220743e02b8c7b0d66f88138474b#body_text
is http://vocab.deri.ie/void#inDataset of	proxy:http/ns.inria.fr/covid19/0ea05ffbfc4e220743e02b8c7b0d66f88138474b
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