DIFERULOYLMETHANE IDENTIFIED AGAINST CYSTEINE PROTEASES AND TMPRSS2 USING IN SILICO APPROACH
DOI:
https://doi.org/10.22159/ijcr.2025v9i3.270Keywords:
Respiratory tract infection, Spices, MD simulation, Diferuloylmethane, Cysteine proteases, TMPRSS2Abstract
Objective: The present research aims to identify the bioactive compounds as therapeutic agents targeting cellular pathways in respiratory tract infection.
Methods: Insilico docking was performed using Autodock Vina and visualized by Discovery Studio. MD (Molecular Dynamic) simulation was performed to identify the structural dynamics of the protein in a complex with a ligand.
Results: The findings of the present study shows that curcumin (diferuloylmethane) exhibited the high binding affinity among ten natural ligands targeting TMPRSS2 (–7.2 kcal/mol), RdRp (–7.7 kcal/mol), 3CLpro (–7.6 kcal/mol), PLpro (–7.3 kcal/mol), and EndoU (–7.0 kcal/mol) and MD simulations showed structural stability with root mean square deviation (RMSD) values: TMPRSS2–curcumin (0.088–3.05 Å) confirmed by hydrogen bond analysis.
Conclusion: The study provides a rationale that curcumin can be used as a therapeutic agent against respiratory tract infection, which regulates the expression of both pro-and anti-inflammatory factors.
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