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

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