A Computational Study of Molecular Interactions and In Vitro Antibacterial Activity of 6-Substituted Quinoline Carboxylic Acid Derivatives as DNA Gyrase Inhibitors

Background: Quinoline nucleus is found in a vast range of biologically active compounds. The quinoline group of compounds which are anti-infective in nature are found to act by inhibiting different enzymes. DNA gyrase being one of the more common site of action. Methods: Taking the mechanism into consideration, we have designed and synthesised some novel 6-substituted quinoline-4-caboxylic acid derivatives. The designed compounds were studied for their interaction with the proposed target DNA gyrase's active site and binding energies were calculated. These compounds were synthesized, characterized and evaluated for antibacterial activity against S. aureus. The MIC values were calculated and the in-vitro antibacterial activity was compared with the in silico binding energies. Results: The results suggested that SDS-49, SDS-70, SDS-78, SDS-79 compounds which have shown higher affinity towards the DNA gyrase, have shown good biological activity. Conclusion: Some of the synthesized compounds and have shown better docking score and in vitro activity also. DNA gyrase binding activity study shows the prospect of further research in this area.