In silico molecular docking of gatifloxacin analogues as antibacterial scaffolds
Abstract
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…
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