Molecular Docking Analysis Of Bioactive Phytocompounds From Cinnamomum Tamala Targeting Key Inflammatory Pathways In Rheumatoid Arthritis

Abstract

Rheumatoid arthritis (RA) constitutes a chronic autoimmune inflammatory disease delineated by enduring synovitis, progressive degeneration of cartilage and bone, as well as systemic complications. The investigation of plant-derived phytochemicals has been a focal point for their anti-inflammatory and immunomodulatory capabilities. Computational molecular docking serves as an expedited and economically viable methodology to forecast protein-ligand interactions and to prioritize candidates for therapeutic advancement.

In the present study, four phytocompounds extracted from Cinnamomum tamala such as Kaempferol, Quercetin, Phytol and Naringenin were employed in molecular docking assays against 13 pivotal inflammatory protein targets implicated in RA, which include AP-1, NF-κB, AKT, PI3K, MAPK-1, COX-2, LOX, TNF-α, IL-1β, IL-6, TLR-4, Glutaminase-1and MMP-1. The docking analyses were conducted utilizing ArgusLab version 4.0.1.

The results indicated that Phytol demonstrated the most robust overall binding affinities, particularly towards AP-1 (−16.23 kcal/mol) and COX-2 (−14.05 kcal/mol). Kaempferol and Quercetin exhibited notable affinities with COX-2, MAPK-1and cytokine-related targets, whereas Naringenin revealed strong interactions with AKT (−11.18 kcal/mol), IL-6 (−9.23 kcal/mol) and COX-2 (−9.39 kcal/mol). These findings imply that phytochemicals derived from C. tamala may function as potential multi-target anti-inflammatory agents, bearing significant therapeutic implications for the management of RA.