Article Publish Status: FREE
Abstract Title:

Identification of Alkaloids fromas Potent SARS- CoV-2 Main Protease Inhibitors: AnPerspective.

Abstract Source:

ChemistrySelect. 2022 Apr 12 ;7(14):e202200055. Epub 2022 Apr 11. PMID: 35600910

Abstract Author(s):

Rajesh Ghosh, Vishnu Nayak Badavath, Snehasis Chowdhuri, Anik Sen

Article Affiliation:

Rajesh Ghosh


Natural compounds in medicinal plants are best remedies for different diseases and are important to develop new drugs. This work was dedicated to understand the role of different natural compounds of, a well-known herbal plant, in the treating of Covid 19. In this article, we have investigated interactions of such natural compounds fromwith the main protease (M) of the SARS-CoV-2, which is a key component for cleavage of viral polyprotein, and an important target for the development of drugs towards COVID-19. We have performed molecular docking study on 22 different molecules ofand proposed that 7 of the natural compounds (triterpenoids and sterols) interacts with a comparable or stronger interactions than the inhibitor N3. Molecular dynamics simulations (100 ns) revealed that 7 M-complexes are stable, conformationally less fluctuated, slightly less compact, and marginally expanded than ligand-free conformation of M. The intermolecular H-bonding and detailed MM/PBSA and MM-GBSA analysis showed Daucosterol interaction to be the most strong, whereas comparable interactions were observed for Arjunetin, Maslinic acid, and Bellericoside. Our study suggested that these natural compounds can act as potent Minhibitors for SARS-CoV-2, and may evolve as promising anti-COVID-19 drugs in the near future.

Study Type : In Vitro Study

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