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dc.contributor.authorShadrack, Daniel
dc.contributor.authorDeogratias, Geradius
dc.contributor.authorKiruri, Lucy
dc.contributor.authorSwai, Hulda
dc.contributor.authorVianney, John-Mary
dc.contributor.authorNyandoro, Stephen
dc.date.accessioned2023-09-18T12:31:10Z
dc.date.available2023-09-18T12:31:10Z
dc.date.issued2021-02-23
dc.identifier.uriEnsemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
dc.identifier.urihttps://dspace.nm-aist.ac.tz/handle/20.500.12479/2020
dc.descriptionThis research article was published in the Elsevier Journal of Molecular Graphics and Modelling Volume 105, February 2021en_US
dc.description.abstractThe recent outbreak of SARS-CoV-2 is responsible for high morbidity and mortality rate across the globe. This requires an urgent identification of drugs and other interventions to overcome this pandemic. Computational drug repurposing represents an alternative approach to provide a more effective approach in search for COVID-19 drugs. Selected natural product known to have antiviral activities were screened, and based on their hits; a similarity search with FDA approved drugs was performed using computational methods. Obtained drugs from similarity search were assessed for their stability and inhibition against SARS-CoV-2 targets. Diosmin (DB08995) was found to be a promising drug that works with two distinct mechanisms, preventing viral replication and viral fusion into the host cell. Isoquercetin (DB12665) and rutin (DB01698) work by inhibiting viral replication and preventing cell entry, respectively. Our analysis based on molecular dynamics simulation and MM-PBSA binding free energy calculation suggests that diosmin, isoquercetin, rutin and other similar flavone glycosides could serve as SARS-CoV-2 inhibitor, hence an alternative solution to treat COVID-19 upon further clinical validation.en_US
dc.language.isoenen_US
dc.publisherElsevier Inc.en_US
dc.subjectSARS-CoV-2en_US
dc.subjectCOVID-19en_US
dc.subjectNatural productsen_US
dc.subjectDocking screeningen_US
dc.subjectMD simulationen_US
dc.subjectFree energy calculationen_US
dc.titleEnsemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanismsen_US
dc.typeArticleen_US


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