| 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 |
|