Assessment of Anti-Caries Potential of Maqui Berry Cystatin for Early Childhood Caries Prevention - An In Silico Study

Abstract

Background: Matrix metalloproteinases (MMPs), particularly MMP-8 and MMP-9, play a crucial role in dentin collagen degradation and progression of Early Childhood Caries (ECC). Natural anthocyanins derived from Maqui berry have demonstrated antioxidant and anti-inflammatory properties, but their interaction with caries associated MMPs remains poorly understood. Aim: To evaluate the binding affinity and interaction profile of Delphinidin-3-O-glucoside, a major Maqui berry anthocyanin, against MMP-8 and MMP-9 using molecular docking analysis. Materials and Methods: An in silico molecular docking study was performed using AutoDock Vina integrated within PyRx. Delphinidin-3-O-glucoside (PubChem CID: 443650) was docked against MMP-9 (PDB ID: 1GKC) and MMP-8 (PDB ID: 1BZS). Binding affinity, interaction residues, hydrogen bonding, hydrophobic contacts, and electrostatic interactions were analyzed using Discovery Studio Visualizer. Results: Delphinidin-3-O-glucoside demonstrated favorable binding toward both MMP-9 and MMP-8, with docking scores of −7.5 kcal/mol and −6.9 kcal/mol, respectively. Multiple hydrogen bonds, π-alkyl interactions, and electrostatic contacts contributed to complex stability. The ligand exhibited stronger affinity toward MMP-9, suggesting enhanced inhibitory potential against dentin matrix degradation. Conclusion: Delphinidin-3-O-glucoside showed promising interactions with MMP-8 and MMP-9, supporting its potential as a natural inhibitor of matrix metalloproteinase-mediated dentin degradation. These findings provide a molecular basis for further experimental studies exploring Maqui berry anthocyanins as preventive agents for Early Childhood Caries..