Computational hunting of natural active compounds as an alternative for Remdesivir to target RNA-dependent polymerase.
Cell Mol Biol (Noisy-le-grand)
; 67(1): 45-49, 2021 Jan 31.
Article
in English
| MEDLINE | ID: covidwho-1162372
ABSTRACT
The hunt for potential lead/drug molecules from different resources, especially from natural resources, for possible treatment of COVID-19 is ongoing. Several compounds have already been identified, but only a few are good enough to show potential against the virus. Among the identified druggable target proteins of SARS-CoV-2, this study focuses on non-structural RNA-dependent RNA polymerase protein (RdRp), a well-known enzyme for both viral genome replication and viral mRNA synthesis, and is therefore considered to be the primary target. In this study, the virtual screening followed by an in-depth docking study of the Compounds Library found that natural compound Cyclocurcumin and Silybin B have strong interaction with RdRp and much better than the remdesivir with free binding energy and inhibition constant value as êzÅ-6.29 kcal/mol and 58.39 µMêzÅ, and êzÅ-7.93kcal/mol and 45.3 µMêzÅ, respectively. The finding indicated that the selected hits (Cyclocurcumin and Silybin B) could act as non-nucleotide anti-polymerase agents, and can be further optimized as a potential inhibitor of RdRp by benchwork experiments.
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Biological Products
/
Adenosine Monophosphate
/
Alanine
/
Drug Discovery
/
Molecular Docking Simulation
/
Phytochemicals
/
Coronavirus RNA-Dependent RNA Polymerase
/
SARS-CoV-2
/
COVID-19
Type of study:
Prognostic study
Topics:
Traditional medicine
Limits:
Humans
Language:
English
Journal:
Cell Mol Biol (Noisy-le-grand)
Journal subject:
Molecular Biology
Year:
2021
Document Type:
Article
Affiliation country:
Cmb
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