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VOL. 6, ISSUE 4 (2021)
Bioactive compounds of Poondu then as potential inhibitors of main protease of SARS-Co-V2: A computational approach
Authors
P Saravana Siva, N Mohaideen Jameela, R Kaniyamuthan, R Subhashri, SM Vahitha BI, K Sivasankari
Abstract
The reported high virulence of COVID-19 and its increasing mortality worldwide as of late has necessitated the researchers to discover and introduce antiviral drugs against COVID-19. Since ancient times, plants and bioactive compounds have played an important role in the development of several clinically useful therapeutic agents. The results of various researches have suggested that protease inhibitors can be very effective in controlling virus-induced infection. The aim of this molecular docking study of the phytocompounds of Poondu then (PT) to identify the potential inhibitors of main protease of SARS-Co-V2.In the present study, phytocompounds were retrieved and then Molecular Docking was performed using Autodock 4.0.1.The results showed that the compounds Rosmarinic acid, Rutin, S-Allyl-L-cysteine, Pyrogallol served as inhibitors of protease of SARS-Co-V2. Among them the phyto compound of honey (Then) Rosmarinic acid had the highest binding affinity of -7.9 cal/mol when compared to the other 11 compound used in the study. The phyto compound had a good lipinski rule of five and had a better bioavailability of 0.56 and other properties. Hence it is noteworthy to conclude that Rosmarinic acid along with Rutin, S-Allyl-L-cysteine, Pyrogallol that are Phytocompounds of Garlic (Poondu) can and can be considered as potential candidates for further in vitro and in vivo studies.
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Pages:143-148
How to cite this article:
P Saravana Siva, N Mohaideen Jameela, R Kaniyamuthan, R Subhashri, SM Vahitha BI, K Sivasankari "Bioactive compounds of <em>Poondu then</em> as potential inhibitors of main protease of SARS-Co-V2: A computational approach ". International Journal of Botany Studies, Vol 6, Issue 4, 2021, Pages 143-148
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