Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV 2 spike protein with its target (humanACE2

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dc.contributor.authorEgieyeh, S.
dc.contributor.authorEgieyeh, E.
dc.contributor.authorMalan, S.
dc.date.accessioned2021-09-07T14:40:30Z
dc.date.available2021-09-07T14:40:30Z
dc.date.issued2020
dc.description.abstractDrug repurposing for COVID-19 has several potential benefits including shorter development time, reduced costs and regulatory support for faster time to market for treatment that can alleviate the current pandemic. The current study used molecular docking, molecular dynamics and protein-protein interaction simulations to predict drugs from the Drug Bank that can bind to the SARS-CoV-2 spike protein interacting surface on the human angiotensin-converting enzyme 2 (hACE2) receptor. The study predicted a number of peptide-based drugs, including Sar9 Met (O2)11-Substance P and BV2, that might bind sufficiently to the hACE2 receptor to modulate the protein-protein interaction required for infection by the SARS-CoV-2 virus. Such drugs could be validated in vitro or in vivo as potential inhibitors of the interaction of SARS-CoV-2 spike protein with the human angiotensin-converting enzyme 2 (hACE2) in the airway.en_US
dc.identifier.citationEgieyeh,S. (2021). Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV-2 spike protein with its target (humanACE2). PLOS ONE. 16. e0245258. 10.1371/journal.pone.0245258.en_US
dc.identifier.issn1932-6203
dc.identifier.uri10.1371/journal.pone.0245258
dc.identifier.urihttp://hdl.handle.net/10566/6620
dc.language.isoenen_US
dc.publisherPublic Library of Scienceen_US
dc.subjectComputational drugen_US
dc.subjectPredicted peptide-based drugsen_US
dc.subjectSARS-CoV-2 spikeen_US
dc.subjectHumanACE2en_US
dc.titleComputational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV 2 spike protein with its target (humanACE2en_US
dc.typeArticleen_US

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