Integrating computational and experimental approaches to evaluate aloin as a phytotherapeutic alternative for endodontic irrigation targeting Enterococcus faecalis and Candida albicans

Context: Persistent endodontic infections are associated with microorganisms such as Enterococcus faecalis and Candida albicans , which resist conventional irrigants, increasing interest in phytotherapeutic alternatives. Aim: To evaluate the antimicrobial and antibiofilm potential of aloin against E. faecalis and C. albicans using integrated in silico and in vitro approaches. Subjects and Methods: Docking and molecular dynamics simulations were performed to assess the interaction of aloin with selected microbial target proteins. Absorption, distribution, metabolism, and excretion and toxicity were predicted in silico . Antimicrobial activity was evaluated using agar diffusion and minimum inhibitory concentration (MIC) assays. Antibiofilm activity was assessed using the crystal violet assay and fluorescence microscopy. Statistical Analysis: Statistical analysis was done using Student’s t -test ( P < 0.05) using IBM SPSS Statistics for Windows, Version 24.0 (IBM Corp., Armonk, NY, USA) software. Results: Aloin demonstrated favorable ligand–protein interactions and concentration-dependent antimicrobial activity. MIC values were 0.62 mg/mL for E. faecalis and 5 mg/mL for C. albicans . Biofilm inhibition using the crystal violet assay was 65.43% and 72.87%, respectively ( P < 0.05). Fluorescence imaging confirmed disruption of biofilm architecture. Conclusion: Aloin demonstrated antimicrobial and antibiofilm activity, suggesting its potential as a phytotherapeutic adjunct in endodontic irrigation.