Antimicrobial Screening, in Silico Studies and QSAR of Chalcone-based 1,4-disubstituted 1,2,3-triazole Hybrids

The in vitro antimicrobial properties of some chalcones (1a-1c) and chalcone tethred 1,4-disubstituted 1,2,3-triazoles (2a-2u) towards different microbial strains viz. Staphylococcus aureus, Bacillus subtilis, Escherichia coli, Pseudomonas aeruginosa, Aspergillus niger and Candida albicansare reported. Compounds 2g and 2u exhibited better potency than the standard Fluconazole with MIC values of 0.0063 mu mol/mL and 0.0068 mu mol/mL, respectively. Furthermore, molecular docking was performed to investigate the binding modes of two potent compounds 2q and 2g with E. colitopoisomerase II DNA gyrase B and C. albicanslanosterol 14 alpha-demethylase, respectively. Based on these results, a statistically significant quantitative structure activity relationship (QSAR) model was successfully summarized for antibacterial activity against B. subtilis.