September 28, 2025ChemistrySelect

In Silico Investigation of Antimicrobial Agents Targeting Enterococcus Faecalis: Using Molecular Docking, Molecular Dynamics Simulations, and MM‐GBSA Analysis

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Molecular docking identifies effective antimicrobial agents targeting enterococcus faecalis, suggesting potential natural alternatives.

Three hit compounds demonstrated strong binding affinities, indicating their potential as antimicrobial agents.
Molecular docking led to the identification of compounds with the lowest docking scores against target enzymes.
Molecular dynamics simulations confirmed structural stability of enzyme inhibitor complexes over time.
Naturally derived compounds may represent promising alternatives to conventional treatments for pulpal infections.

Berberoğlu et al. (2025) studied this question.

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