Synthesis, DFT and Molecular docking study of novel bis 1,2,3-triazole derivatives of 2-hydroxyquinoline-4-carboxylate as antimicrobial agents

Abstract

A series of novel bis 1,2,3-triazole derivatives of 2-Hydroxyquinoline-4-carboxylate, exhibiting diverse molecular structures were synthesized through a click reaction, incorporating a combination of 1,2,3-triazole moieties and quinoline nucleus. In vitro biological studies were conducted to evaluate their antitubercular, antibacterial and antifungal activities. To explore the behavioural and selective properties of the synthesized molecules, experimental analysis was complemented with computational methods. Density functional theory (DFT) calculations were performed to examine electronic and structural parameters, while molecular docking studies were conducted to gain insight into the structural basis of activity against MTB InhA inhibitors, DNA gyrase B protein of Staphylococcus aureus (a Gram positive bacterium) and DHFR of Candida albicans fungi. Theoretical calculations were consistent with the observed antibacterial and antifungal activity in the experimental data.