About: Repurposing of FDA-approved antivirals, antibiotics, anthelmintics, antioxidants, and cell protectives against SARS-CoV-2 papain-like protease

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About: Repurposing of FDA-approved antivirals, antibiotics, anthelmintics, antioxidants, and cell protectives against SARS-CoV-2 papain-like protease 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	Repurposing of FDA-approved antivirals, antibiotics, anthelmintics, antioxidants, and cell protectives against SARS-CoV-2 papain-like protease
Creator	Kandeel, Mahmoud Oh-Hashi, Kentaro Ibrahim, Abdelazim Ibrahim, Mahmoud Abdelrahman, Alaa Venugopala, Katharigatta Morsy F#, Mohamed
Source	Medline; PMC
abstract	SARS-CoV-2 or Coronavirus disease 19 (COVID-19) is a rapidly spreading, highly contagious, and sometimes fatal disease for which drug discovery and vaccine development are critical. SARS-CoV-2 papain-like protease (PL(pro)) was used to virtually screen 1697 clinical FDA-approved drugs. Among the top results expected to bind with SARS-CoV-2 PL(pro) strongly were three cell protectives and antioxidants (NAD+, quercitrin, and oxiglutatione), three antivirals (ritonavir, moroxydine, and zanamivir), two antimicrobials (doripenem and sulfaguanidine), two anticancer drugs, three benzimidazole anthelmintics, one antacid (famotidine), three anti-hypertensive ACE receptor blockers (candesartan, losartan, and valsartan) and other miscellaneous systemically or topically acting drugs. The binding patterns of these drugs were superior to the previously identified SARS CoV PL(pro) inhibitor, 6-mercaptopurine (6-MP), suggesting a potential for repurposing these drugs to treat COVID-19. The objective of drug repurposing is the rapid relocation of safe and approved drugs by bypassing the lengthy pharmacokinetic, toxicity, and preclinical phases. The ten drugs with the highest estimated docking scores with favorable pharmacokinetics were subjected to molecular dynamics (MD) simulations followed by molecular mechanics/generalized Born surface area (MM/GBSA) binding energy calculations. Phenformin, quercetin, and ritonavir all demonstrated prospective binding affinities for COVID-19 PL(pro) over 50 ns MD simulations, with binding energy values of −56.6, −40.9, and −37.6 kcal/mol, respectively. Energetic and structural analyses showed phenformin was more stable than quercetin and ritonavir. The list of the drugs provided herein constitutes a primer for clinical application in COVID-19 patients and guidance for further antiviral studies. Communicated by Ramaswamy H. Sarma
has issue date	2020-06-29(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1784291
bibo:pmid	32597315
has license	no-cc
sha1sum (hex)	96cc3b209f18ea21fcdb9ed01cb0d36ccf95c726
schema:url	https://doi.org/10.1080/07391102.2020.1784291
resource representing a document's title	Repurposing of FDA-approved antivirals, antibiotics, anthelmintics, antioxidants, and cell protectives against SARS-CoV-2 papain-like protease
has PubMed Central identifier	PMC7332862
has PubMed identifier	32597315
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:96cc3b209f18ea21fcdb9ed01cb0d36ccf95c726#body_text
is schema:about of	named entity 'HIGHLY' named entity 'OXIGLUTATIONE' named entity 'SUPERIOR' named entity 'ESTIMATED' named entity 'PHARMACOKINETICS' named entity 'ANTACID' named entity 'SURFACE AREA' named entity 'VALUES' named entity 'ANTIOXIDANTS' named entity 'fatal disease' named entity 'quercitrin' named entity 'Coronavirus disease' named entity 'binding affinities' named entity 'FDA' named entity 'zanamivir' named entity 'ritonavir' named entity 'sulfaguanidine' named entity 'moroxydine' named entity 'famotidine' named entity '6-mercaptopurine' named entity 'molecular dynamics' named entity 'SARS CoV' named entity 'binding energy' named entity 'phenformin' named entity 'benzimidazole' named entity 'anticancer drugs' named entity 'antimicrobials' named entity 'binding energy' named entity 'protease' named entity 'approved drugs' named entity 'antioxidants' named entity 'papain' named entity 'SARS-CoV-2' named entity 'guanabenz' named entity 'approved drugs' named entity 'generalized Born' named entity 'SARS' named entity 'structural proteins' named entity 'virtual screening' named entity 'FDA' named entity 'quercetin' named entity 'antioxidants' named entity 'force fields' named entity 'hydrogen bonding' named entity 'drug target' named entity 'taxifolin' named entity 'index case' named entity 'approved drugs' named entity 'FDA' named entity 'public domain' named entity 'FDA' named entity 'GBSA' named entity 'ritonavir' named entity 'crystalized' named entity 'phenformin' named entity 'COVID-19' named entity 'Protein' named entity 'moroxydine' named entity 'lipophilic' named entity 'solvation' named entity 'SARS-CoV-2' named entity 'codon usage' named entity 'binding affinity' named entity 'doripenem' named entity 'quercetin' named entity 'receptor' named entity 'viral protein' named entity 'GraphPad Prism' named entity '6-mercaptopurine' named entity 'hydrogen bonding' named entity 'anticancer drugs' named entity 'approved drugs' named entity 'binding energy' named entity 'phenformin' named entity 'antivirals'

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