In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2.
J Biomol Struct Dyn
; 39(13): 4618-4632, 2021 08.
Article
in English
| MEDLINE | ID: covidwho-1575345
ABSTRACT
Cinnamon has been utilized to remedy a lot of afflictions of humans. Literary works illustrate that it possesses numerous biological activities. Our research study is intended to recognize the phyto-derived antiviral substances from Cinnamon against COVID-19 main protease enzyme and to understand the in silico molecular basis of its activity. In the present study, 48 isolates compounds from Cinnamon retrieved from the PubMed database, are subjected to docking analysis. Docking study was performed using Autodock vina and PyRx software. Afterwards, admetSAR, as well as DruLiTo servers, were used to investigate drug-likeness prophecy. Our study shows that the nine phytochemicals of Cinnamon are very likely against the main protease enzyme of COVID-19. Further MD simulations could identify Tenufolin (TEN) and Pavetannin C1 (PAV) as hit compounds. Utilizing contemporary strategies, these phyto-compounds from a natural origin might establish a reliable medication or support lead identification. Identified hit compounds can be further taken for in vitro and in vivo studies to examine their effectiveness versus COVID-19.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Protease Inhibitors
/
Cinnamomum zeylanicum
/
Spike Glycoprotein, Coronavirus
/
Coronavirus 3C Proteases
/
SARS-CoV-2
Type of study:
Reviews
Limits:
Humans
Language:
English
Journal:
J Biomol Struct Dyn
Year:
2021
Document Type:
Article
Affiliation country:
07391102.2020.1779129
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