In this scientific context, Gatifloxacin, a fourth-generation fluoroquinolone antibiotic, demonstrates
potent antibacterial activity against a wide range of pathogens. Gatifloxacin and it’s derivatives are
synthetic heterogeneous groups commonly used in hospital and community sectors to treat numerous
infections like sexually transmitted diseases, urinary tract infections, respiratory tract infections,
conjunctivitis, skin infections, and meningococcal infections. Here, selecting an appropriate antibiotic
in light of increasing resistance poses a significant challenge. However, the emergence of resistance to
gatifloxacin underscores the need for novel derivatives with enhanced efficacy.
To address this, we employed to leverage computational methods to investigate the structural
determinants between gatifloxacin derivatives and their target bacterial enzymes. Our goal was to
predict and optimize their binding affinities as antibacterials. Through in silico molecular docking
simulations using V-life MDS software, we evaluated the binding modes of diverse gatifloxacin
derivatives against key bacterial targets, including DNA gyrase II, topoisomerases II and IV enzymes.
(PDB ID: 5CPH).
Here we assessed the binding energies and intermolecular interactions By utilizing state-of-the-art
docking algorithms and scoring functions. These analyses provided insights into the structural
determinants influencing the potency of these derivatives. Among the compound libraries, gatifloxacin
derivatives—namely Gati II, Gati V, Gati VII, Gati IX, Gati XII, and Gati XIV—exhibited the best
binding free energy, 2D and 3D interaction images with interlinked amino acids. These findings offervaluable insights that can guide the rational synthesis of new compounds with potentially improved in
vitro and in vivo antibacterial efficacy.
Keywords: Gatifloxacin, docking simulation, 5CPH, antibacterial activity
Publication date: 01/09/2025
https://ijbpas.com/pdf/2025/September/MS_IJBPAS_2025_9382.pdf
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https://doi.org/10.31032/IJBPAS/2025/14.9.9382
