Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations.
Biophys Chem
; 275: 106608, 2021 Aug.
Article
in English
| MEDLINE | ID: covidwho-1219972
ABSTRACT
This paper proposes natural drug candidate compounds for the treatment of coronavirus disease 2019 (COVID-19). We investigated the binding properties between the compounds in the Moringa oleifera plant and the main protease (Mpro) of severe acute respiratory syndrome coronavirus 2 using molecular docking and ab initio fragment molecular orbital calculations. Among the 12 compounds, niaziminin was found to bind the strongest to Mpro. We furthermore proposed novel compounds based on niaziminin and investigated their binding properties to Mpro. The results reveal that the introduction of a hydroxyl group into niaziminin enhances its binding affinity to Mpro. These niaziminin derivatives can be promising candidate drugs for the treatment of COVID-19.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Protease Inhibitors
/
Thiocarbamates
/
Moringa oleifera
/
Phytochemicals
/
Coronavirus 3C Proteases
/
SARS-CoV-2
Language:
English
Journal:
Biophys Chem
Year:
2021
Document Type:
Article
Affiliation country:
J.bpc.2021.106608
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