A Molecular Docking Investigation of SARS- CoV-2’s Main Protease against Phytocomponents of Siddha Formulation Vishasura Kudineer

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Authors

  • S. Karthik Nagarajan
     Siddha Regional Research Institute, Under CCRS, Ministry of Ayush, Government of India, Thiruvananthapuram - 695012, Kerala ,IN
  • M. Bakkiya Devi
     National Institute of Siddha, Ministry of Ayush, Government of India, Chennai - 600047, Tamil Nadu ,IN
  • S. Thillaivanan
     Department of Indian Medicine and Homeopathy, Government of Tamil Nadu ,IN
  • K. S. Maanickha Chelvi
     Siddha Regional Research Institute, Under CCRS, Ministry of Ayush, Government of India, Thiruvananthapuram - 695012, Kerala ,IN
  • A. Kanagarajan
     Siddha Regional Research Institute, Under CCRS, Ministry of Ayush, Government of India, Thiruvananthapuram - 695012, Kerala ,IN

DOI:

https://doi.org/10.18311/jnr/2023/29245

Keywords:

Ayush, COVID-19, Molecular Docking, Network Pharmacology, Siddha Medicine

Abstract

Background: Covid-19 disease is a Wuhan, China originated acute viral respiratory illness. Even though the development of numerous vaccines, the threat of the Covid-19 virus endures nearly two years after the outbreak. The new mutant strain omicron has now spread to several countries. As a result, newer antiviral therapy is required to overcome this scenario. Objective: This study is aimed at phytocomponents in the Siddha formulation, Vishasura Kudineer (VSK), it is widely used to manage fever and respiratory ailments and may be effective in combating the ongoing pandemic of novel coronavirus disease. Methodology: The principal protease 3CLpro of this new Coronavirus (SARS-CoV-2) is a possible focus for therapeutic development since it plays a major part in disease transmission. Molecular docking investigation for all active Phytocomponents found in the Siddha formulation Vishasura Kudineer with possible targets was carried in the major Protease of SARS-CoV-2 (PDB ID:6LU7). AutoDockTools was used to design and optimize the ligand structures. Results: Molecular docking of the 9 bioactive phytocomponents as Santalic acids (-6.39), Nimbolide (-6.38), Rutin, Aristolochic acid (-6.95), Glabridin (-7.53), Indirubin (-7.23), Sabinene (-5.36), β-vetivenene (-6.79), and Zingiberene (-6.47) from in the Siddha sastric formulation, Vishasura Kudineer performed on the SARS-CoV-2 Main Protease protein’s active site (PDB ID: 6LU7). These phytochemicals had significant molecular interaction with the active residues, indicating their distinct inhibitory potencies. Conclusion: Whether this Siddha formulation could be used to effectively treat and manage COVID-19 and its variants, further research and clinical studies need to be done.

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Published

2023-06-13

How to Cite

Karthik Nagarajan, S., Bakkiya Devi, M., Thillaivanan, S., Maanickha Chelvi, K. S., & Kanagarajan, A. (2023). A Molecular Docking Investigation of SARS- CoV-2’s Main Protease against Phytocomponents of <i>Siddha</i> Formulation <i>Vishasura Kudineer</i>. Journal of Natural Remedies, 23(2), 565–571. https://doi.org/10.18311/jnr/2023/29245

Issue

Volume 23, Issue 2, April 2023

Section

Research Articles

License

Copyright (c) 2023 KARTHIK NAGARAJAN S, Karthik Nagarajan S, Bakkiya Devi M, Thillaivanan S, Maanickha chelvi K.S, Kanagarajan A

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

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Europe PMC
Received 2022-01-01
Accepted 2023-05-03
Published 2023-06-13

 

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