COSTECH Integrated Repository

Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms

Show simple item record

dc.creator Shadrack, Daniel
dc.creator Deogratias, Geradius
dc.creator Kiruri, Lucy
dc.creator Swai, Hulda
dc.creator Vianney, John-Mary
dc.creator Nyandoro, Stephen
dc.date 2021-07-22T12:23:31Z
dc.date 2021-07-22T12:23:31Z
dc.date 2021-06
dc.date.accessioned 2022-10-25T09:20:48Z
dc.date.available 2022-10-25T09:20:48Z
dc.identifier https://doi.org/10.1016/j.jmgm.2021.107871
dc.identifier http://dspace.nm-aist.ac.tz/handle/20.500.12479/1261
dc.identifier.uri http://hdl.handle.net/123456789/95254
dc.description This research article published by Elsevier Ltd., 2021
dc.description The 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.
dc.format application/pdf
dc.language en
dc.publisher Elsevier Ltd.
dc.rights An error occurred on the license name.
dc.rights An error occurred getting the license - uri.
dc.subject Natural products
dc.subject Docking screening
dc.subject MD simulation
dc.subject Free energy calculation
dc.subject SARS-CoV-2
dc.subject COVID-19
dc.title Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
dc.type Article


Files in this item

Files Size Format View
JA_LiSBE_2021.pdf 27.47Kb application/pdf View/Open

This item appears in the following Collection(s)

Show simple item record

Search COSTECH


Advanced Search

Browse

My Account