• Ankita Prakash Kore
• Shital S. Shinde
• Vikram H. Potdar
• Sapana A. Kuppekar
• Dr. Atul R. Chopade

This study investigates the binding affinities of 25 phytochemical compounds against six distinct protein targets implicated in inflammatory, neurological, and pain-related pathways. Using PyRx 0.8 for molecular docking simulations, we evaluated the therapeutic potential of natural compounds including flavonoids, alkaloids, terpenoids, and phenolic acids against cyclooxygenase-2 (COX-2), tumor necrosis factor-alpha (TNF-α), GABA(A) receptor, serotonin transporter (SERT), microsomal prostaglandin E synthase-1 (mPGES-1), and interleukin-1 beta (IL-1β). The results demonstrate varying degrees of binding affinity across different phytochemical-protein interactions, with several compounds showing promising multi-target potential. Verbascoside, guggulsterone, and berberine emerged as particularly potent compounds with strong binding affinities across multiple targets, suggesting their potential as lead compounds for drug development.

Docking, phytoconstituents

"Molecular Docking Analysis of Phytochemical Derivatives Against Multiple Therapeutic Targets", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.13, Issue 3, page no.e779-e807, March-2026, Available :http://www.jetir.org/papers/JETIR2603489.pdf

"Molecular Docking Analysis of Phytochemical Derivatives Against Multiple Therapeutic Targets", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.13, Issue 3, page no. ppe779-e807, March-2026, Available at : http://www.jetir.org/papers/JETIR2603489.pdf