Exploring the therapeutic potential of demethoxycurcumin in periodontitis

Abstract

Objectives This computational analysis investigated the potential benefits of Demethoxycurcumin (DMC) and studied the antimicrobial ligand binding sites of DMC specifically in the key endotoxin, Lipid A of P.gingivalis and host modulation with chemokine receptor of oral fibroblasts (CCR3/CCR4). Materials and Methods Protein structure preparation was performed using CHARMM force fields and protein-ligand docking was performed using Discovery Studio 2.0 software. DMC was docked with lipid A of P.gingivalis using the UCSF Chimaera program and the interactions in binding pockets of the resulting poses were analyzed using the VMD program. Results The results were promising, indicating a strong affinity between DMC and the active sites on the targeted proteins of P.gingivalis, suggesting a potential for DMC to interrupt the pathogenic mechanisms. The study identified several amino acid residues that are potentially capable of forming bonds with DMC, which may elucidate its mechanisms as an antimicrobial agent. Conclusion This study provides important data on the molecular efficacy of DMC, offering potential new approach for local drug delivery in combination with host modulation for management of periodontitis, which, if further developed and validated through clinical studies, could revolutionize periodontal therapy. Clinical Relevance Demethoxycurcumin is known for its anti-inflammatory and antimicrobial properties. Molecular docking showed that DMC can serve as a potential local drug delivery agent for periodontitis management. In addition to antimicrobial action against P.gingivalis, DMC also exhibits host modulating property on oral fibroblasts in molecular dynamic simulation.