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Literature summary for 3.4.22.B80 extracted from

  • Kandeel, M.; Abdelrahman, A.H.M.; Oh-Hashi, K.; Ibrahim, A.; Venugopala, K.N.; Morsy, M.A.; Ibrahim, M.A.A.
    Repurposing of FDA-approved antivirals, antibiotics, anthelmintics, antioxidants, and cell protectives against SARS-CoV-2 papain-like protease (2020), J. Biomol. Struct. Dyn., 2020, 1-8 .
    View publication on PubMedView publication on EuropePMC
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Application

Application Comment Organism
drug development SARS-CoV-2 papain-like protease (PLpro) is used to virtually screen 1697 clinical Food and Drug Administration-approved drugs. Among the top results expected to bind with SARS-CoV-2 PLpro strongly are 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 are superior to the SARS CoV PLpro inhibitor, 6-mercaptopurine, suggesting a potential for repurposing these drugs to treat COVID-19. The ten drugs with the highest estimated docking scores with favorable pharmacokinetics are subjected to molecular dynamics simulations followed by molecular mechanics/generalized Born surface area binding energy calculations. Phenformin, quercetin, and ritonavir all demonstrated prospective binding affinities for SARS-CoV-2 papain-like protease over 50 ns MD simulations, with binding energy values of -56.6, -40.9, and -37.6 kcal/mol, respectively. Energetic and structural analyses show phenformin is more stable than quercetin and ritonavir. The list of the drugs provided constitutes a primer for clinical application in COVID-19 patients and guidance for further antiviral studies Severe acute respiratory syndrome coronavirus 2

Organism

Organism UniProt Comment Textmining
Severe acute respiratory syndrome coronavirus 2
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 SARS-CoV-2
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Synonyms

Synonyms Comment Organism
SARS-CoV-2 papain-like protease
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 Severe acute respiratory syndrome coronavirus 2