Molecular Docking Insights into Gatifloxacin Derivatives as Prospective Antidepressant Agents

ABSTRACT: The current focus in drug discovery aims to identify promising therapeutic candidates for further research. Depression, a significant public health issue, is closely linked to low serotonin levels. Researchers are investigating novel antidepressant agents through chemical modifications and protein analysis. The various derivatives are assessed for their antidepressant activity through in silico molecular docking simulations by using AutoDock and ADME analysis. Autodock includes formation of PDBQT files, docking of converted ligands and protein forms, formation of 9 different positions of docked molecules results into binding score, 2D image and 3D images of same one. Docking studies reveal molecular interactions between biological macromolecules (8FSB) and ligands, with strong protein-ligand interactions potentially inhibiting the reuptake of serotonin at the post-synaptic nerve, thereby increasing serotonin availability and exerting antidepressant effects. Gatifloxacin derivatives demonstrated higher binding affinities with 8FSB, Gati I (-11.4 kcal/mol), Gati II (-11.1 kcal/mol), Gati III (-8.2 kcal/mol), Gati IV (-7.9 kcal/mol), Gati V (-9.5 kcal/mol), and Gati VI (-9.7 kcal/mol), all exceeding gatifloxacin (-6.9 kcal/mol). These findings suggest that gatifloxacin derivatives may serve as potent antidepressants of drug discovery lies in the synergistic use of in vitro and in vivo studies, leveraging technological advancements to develop safer and more effective therapies. The findings related to gatifloxacin derivatives highlight the potential of these approaches in identifying novel antidepressants, paving the way for further research and clinical trials.