Evaluation of Antimicrobial Efficacy, Cytotoxicity, and ADMET Profiles of Willow Bark Phytoconstituents as Alternatives to Xylene - An In Silico Study

Abstract

Background: Xylene is widely used in dental and histopathological procedures but is associated with toxicity and environmental concerns, necessitating the search for safer alternatives. Natural phytoconstituents, particularly from willow bark, possess antimicrobial properties and may serve as potential substitutes.

Aim: To evaluate the antimicrobial potential of selected willow bark phytoconstituents, salicin and catechin, against Streptococcus mutans glucosyltransferase using in silico molecular docking and ADMET analysis.

Materials and Methods: The three-dimensional structures of salicin and catechin were retrieved from PubChem and prepared for docking. The target protein, glucosyltransferase from Streptococcus mutans (PDB ID: 3AIE), was obtained from the RCSB Protein Data Bank. Molecular docking was performed using AutoDock Vina following validation by redocking of the native ligand. Protein–ligand interactions were analyzed, and ADMET properties were predicted using computational tools.

Results: Catechin demonstrated a higher binding affinity (−7.7 kcal/mol) compared to salicin (−5.8 kcal/mol), indicating stronger interaction with the enzyme. Catechin formed multiple hydrogen bonds and hydrophobic interactions with key active site residues, suggesting stable binding within the catalytic pocket. Salicin exhibited moderate binding with fewer stabilizing interactions. ADMET analysis indicated favorable pharmacokinetic properties and acceptable safety profiles for both compounds.

Conclusion: Catechin shows promising inhibitory potential against Streptococcus mutans glucosyltransferase and may serve as a natural alternative for anticariogenic applications. Further experimental validation is required to confirm its clinical utility.