Dual Modulators of Selected Plant Secondary Metabolites Targeting COVID-19 Main Protease and Interleukin-2: An In-Silico Approach based Novel Hypothesis

Author(s): Thangavelu Prabha, Vijay K. Kapoor, Palanisamy Selvamani, Subbiah Latha, Thangavel Sivakumar, Selvaraj Jubie*

Journal Name: Coronaviruses
The World's First International Journal Dedicated to Coronaviruses

Volume 2 , Issue 2 , 2021


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Abstract:

Background: Owing to the recent scenario on this ongoing Coronavirus pandemic outbreak around the world, the present study has been undertaken.

Aim: In this study, we adopted two strategies, i.e., via computational method, a search for the novel plant secondary metabolites from the Indian Traditional Medicine to target and combat the enduring novel 2019 CoVs main protease that causes pneumonia, followed by the effect of these selected secondary metabolites on the host’s immune system for their immunomodulatory potential on Interleukin-2.

Methods: A detailed literature review has been done to identify the assorted plant secondary metabolites from the natural sources, which have been extensively used traditionally for their immunomodulatory potential. Next, the resulting compounds have processed for the molecular docking study to predict whether the compounds have the potency to fight against 2019- CoVs protein or it could have the tendency to battle the cytokines, which are responsible for the immune response of the host, thereby preventing the CoVs caused infection in humans. Furthermore, to explore molecular mechanics, the insilico docking study with COVID-19 Mpro and Interleukin-2 has been performed.

Results & Discussion: Among the six secondary metabolites selected, five compounds showed its possible promising potency with COVID-19 and IL-2 proteins, which are compared with the standard drug Remdesivir, one of the anti-viral drugs for treating and managing the present coronavirus condition and an IL-2 inhibitor, which is the native IL-2 ligand protein (i.e., from PDB Id- 1PW6) itself. Besides, based on the docking scores, the Curcumin (from Curcuma longa) showed the highest score towards these two targets taken for this study. The identified compounds have a promising binding affinity with the Mpro receptors, in the narrow range of binding energy for the protein PDB Id: 6LU7 and the score range between -10.9102 to -19.8790 kcal/mol: when compared to the standard -21.8600 kcal/mol. Whereas, the binding affinity with the Interleukin -2 receptor, for the protein PDB Id: 1PW6 the range between -11.3899 to -17.1366 kcal/mol: when compared to that of standard -16.9554 kcal/mol.

Conclusion: Our result findings demonstrate that the integrated Indian traditional herbal treatment might be hopefully used for the viral respiratory infection due to either it may have acted directly on the viral protein or through regulating the immune response, which could lead to the rapid drug discovery of the drug leads with clinical potency towards the novel infectious disease, where there is no drug or vaccines are available.

Keywords: CoVs-19, Wuhan coronavirus, molecular docking, immune response, mpro viral protein, Coronavirus disease (COVID-19).

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Article Details

VOLUME: 2
ISSUE: 2
Year: 2021
Published on: 01 April, 2021
Page: [223 - 234]
Pages: 12
DOI: 10.2174/2666796701999200929124556

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