In Silico Evaluation of Quercetin, Epigallocatechin Gallate, and Curcumin as Potential Therapeutic Agents Against Early Childhood Caries Through Targeting MMP-8,MMP-9 and TLR- 2

Abstract

Background: Early childhood caries (ECC) is a multifactorial disease characterized by microbial dysbiosis, inflammation, and degradation of the dentinal extracellular matrix. Matrix metalloproteinases (MMP-8 and MMP-9) and Toll-like receptor-2 (TLR-2) play critical roles in ECC progression and represent potential therapeutic targets.

Aim: To evaluate the molecular interactions, binding affinity, and drug-likeness properties of quercetin, epigallocatechin gallate (EGCG), and curcumin against MMP-8, MMP-9, and TLR-2 using an in silico approach.

Materials and Methods: Crystal structures of MMP-8 (1BZS), MMP-9 (1GKC), and TLR-2 (2Z7X) were retrieved from the Protein Data Bank. Quercetin, EGCG, and curcumin structures were obtained from PubChem. Molecular docking was performed using AutoDock Vina, and interaction analysis was carried out using Discovery Studio Visualizer. Drug-likeness and pharmacokinetic properties were assessed using SwissADME.

Results: EGCG exhibited the strongest binding affinity toward MMP-8 (−8.4 kcal/mol) and TLR-2 (−7.0 kcal/mol), while curcumin demonstrated the highest affinity toward MMP-9 (−8.8 kcal/mol). Quercetin showed favorable multitarget interactions across all proteins. SwissADME analysis revealed favorable drug-likeness profiles for quercetin and curcumin.

Conclusion: Quercetin, EGCG, and curcumin demonstrated promising inhibitory potential against ECC-associated targets. These phytochemicals may serve as potential adjunctive therapeutic agents for ECC prevention and management, warranting further experimental validation.