Diferuloylmethane Identified Against Cysteine Proteases and Tmprss2 Using in Silico Approach
Year: 2025
Type: article
Abstract: 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.
Author: SEEMA KUMARI
Institution: Dr. B. R. Ambedkar University, Srikakulam
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4411926143