Targeting IL-17-Mediated Inflammation in Periodontal Disease: Molecular Docking and Dynamics Study of Curcumin and Turmerone Compounds

Abstract

Interleukin-17 (IL-17) is a pro-inflammatory cytokine that plays a critical role in the pathogenesis of periodontitis. Curcumin and Turmerones, the major bioactive constituents of Curcuma longa (turmeric) are well known for their potent anti-inflammatory, anti-oxidant and immunomodulatory properties. The Aim of this study was to evaluate the molecular interaction of curcumin and major turmeric essential oil components—β-turmerone, ar-turmerone, and α-turmerone—with IL-17 using an in-silico approach. Molecular docking and dynamics simulations were done to investigate the interaction of curcumin, turmerone derivatives, and LY3509754 ( IL-17A inhibitor 1) with IL-17 (PDB ID: 4HSA) using AutoDock Vina, aStability and conformational behaviour were analysed through RMSD, RMSF, Rg, SASA, and hydrogen bonding. Binding free energies were estimated using the MM-PBSA method. Docking analysis revealed that all compounds exhibited favourable binding affinities towards the IL-17 receptor complex indicating their potential to interfere with the IL-17 signalling pathways. Curcumin showed the highest binding energy (-7.2 kcal/mol), followed by β-turmerone (-6.9 kcal/mol). Key interactions with active site residues suggested stable ligand binding with minimal deviations in RMSD, RMSF, and radius of gyration. Curcumin demonstrated superior binding stability, while β-turmerone showed promising inhibitory potential. These findings highlight the therapeutic promise of turmeric derived compounds as natural host modulatory agents targeting IL-17 mediated inflammation in Periodontal disease.