Design, Synthesis and Antimicrobial Evaluation of New Quinolinyl‐1,2,3‐triazolylethanol Derivatives: An Integrated Experimental and In Silico Study

ABSTRACT

In this study, a series of novel quinolinyl‐1,2,3‐triazolyl ethanol hybrids ( 10a–l ) was rationally designed and synthesized. The synthesized compounds were evaluated for their in vitro antibacterial activity against Staphylococcus aureus , Bacillus subtilis , Escherichia coli and Proteus mirabilis , as well as for antifungal activity against Candida albicans and Aspergillus niger . In the agar well diffusion assay, compounds 10b , 10c , 10d , and 10k produced the largest inhibition zones against S. aureus (13.0–14.3 mm) and also inhibited B. subtilis (inhibition‐zone diameters of 10.0, 11.0, 12.0, and 10.6 mm, respectively). In the subsequent dilution assays against S. aureus , these four compounds showed minimum inhibitory concentrations (MICs) of 62.5, 125, 62.5, and 125 µg/mL and minimum bactericidal concentrations (MBCs) of 62.5, 125, 125, and 125 µg/mL, respectively. Against C. albicans , compounds 10a , 10b , 10c , and 10d showed MICs of 31.25, 62.5, 62.5, and 62.5 µg/mL and minimum fungicidal concentrations (MFCs) of 31.25, 125, 125, 62.5, and 125 µg/mL, respectively, against C. albicans . To explore possible target interactions, molecular docking studies were performed against six microbial protein targets amongst which, 10h gave the best predicted binding affinity (docking score) toward casein kinase Yck2 (−9.01 kcal mol ⁻¹ ), and 10b toward DHFR (−9.20 kcal mol ⁻¹ ).