Exploring Riboflavin\'s Antimicrobial Potential against Staphylococcus aureus: Insights from Molecular Docking, Dynamics, and Quantum Chemical Studies

Abstract
Abstract\r\nStaphylococcus aureus is a prominent Gram-positive pathogen that poses a global health threat due to its adaptability and increasing resistance to antibiotics. Targeting key bacterial proteins involved in survival and virulence is a promising therapeutic strategy. This study explores riboflavin (VB2) as a potential antimicrobial agent against S. aureus using in silico molecular docking, molecular dynamics (MD) simulations, and quantum chemical analyses. Molecular docking identified VB2\'s strong binding affinity to critical bacterial targets, including dihydrofolate reductase (2W9S) and the ABC transporter (6XJH), with binding affinities of −10.68 kcal/mol and −10.04 kcal/mol, respectively, alongside significant hydrogen bonding. MD simulations confirmed the stability of these complexes, with 2W9S-VB2 showing an RMSD of 1.6 Å over a 100 ns trajectory, indicating robust interaction stability. Quantum chemical calculations provided additional insights into riboflavin\'s electronic properties, highlighting its chemical stability and strong interaction potential. These findings suggest that VB2 might serve as an effective inhibitor against S. aureus, paving the way for future experimental validation and optimization to address the growing challenge of antibiotic-resistant pathogens.

Author
Rebaz Anwar OMER

DOI
https://doi.org/10.1002/slct.202404555

ISSN
2365-6549

Publish Date: 2025-05-09