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Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations.
- Source :
-
Mendeleev Communications . May2022, Vol. 32 Issue 3, p334-335. 2p. - Publication Year :
- 2022
-
Abstract
- [Display omitted] The SARS-CoV-2 main protease (Mpro) has been chosen as a conserved molecular target to develop broad-spectrum antiviral drugs. Using molecular docking and molecular dynamics (MD) simulations, a total of 5600 natural compounds available for virtual screening were tested to identify potential inhibitors of SARS-CoV-2 Mpro. As a result, three natural compounds (pentagalloylglucose, malonylawobanin and gnetin E dihydride) were found to be potential inhibitors of SARS-CoV-2, which confirms the theoretical and practical significance of this approach for the design of SARS-CoV-2 inhibitors. [ABSTRACT FROM AUTHOR]
- Subjects :
- *SARS-CoV-2
*MOLECULAR docking
*MOLECULAR dynamics
*DRUG target
*ANTIVIRAL agents
Subjects
Details
- Language :
- English
- ISSN :
- 09599436
- Volume :
- 32
- Issue :
- 3
- Database :
- Academic Search Index
- Journal :
- Mendeleev Communications
- Publication Type :
- Academic Journal
- Accession number :
- 157123031
- Full Text :
- https://doi.org/10.1016/j.mencom.2022.05.013