DOI: 10.4103/jcde.jcde_532_26 ISSN: 2950-4716

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

Sridevi Subramanian, Vinoo Subramaniam Ramachandran, G. Vinay Kumar, Karukuvelraja Raja, Sibi Swamy, K. Abinaya
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Abstract

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.

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