MOLECULAR DOCKING–BASED ANALYSIS AND ANTIBACTERIAL ACTIVITY EVALUATION OF RIFAXIMIN
DOI:
https://doi.org/10.5281/zenodo.19106592Keywords:
Rifaximin, E. coli, RfaH protein, molecular dockingAbstract
Rifaximin, a semi-synthetic antibiotic derived from the rifamycin group, is particularly common in managing gastrointestinal infections. Due to its low systemic bioavailability, the drug predominantly remains localized in the intestines, allowing it to exert its antibacterial effects while minimizing systemic side effects. Rifaximin works by irreversibly binding to the RNA polymerase enzyme in bacteria, inhibiting its function. In this study, the ligand-receptor complex of rifaximin with the RfaH protein of E. coli was examined using molecular docking methods. Molecular docking simulations were performed using the VINA approach in the YASARA program, and findings regarding the rifaximin-RfaH complex were obtained. The findings provide valuable information on the therapeutic potential of rifaximin in inhibiting E. coli and its possible applications in clinical settings. The compounds antibacterial, antifungal, and antiviral activities were predicted using AntiBac-Pred, AntiFun-Pred, and AntiVir-Pred. Molecular docking models indicate that Rifaximin will have a considerable antibacterial impact, based on its binding affinity of -7.792 kcal/mol to the RfaH protein and its interactions with the target. These data suggest that Rifaximin may be effective against Prevotella disiens (confidence: 0.9715), Bacteroides stercoris (confidence: 0.9685), Clostridium ramosum (confidence: 0.9557), and Porphyromonas asaccharolytica (confidence: 0.9235).
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