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 , , , , and are reported. Compounds 2G: and 2U: exhibited better potency than the standard Fluconazole with MIC values of 0.0063 µmol/mL and 0.0068 µmol/mL, respectively. Furthermore, molecular docking was performed to investigate the binding modes of two potent compounds 2Q: and 2G: with topoisomerase II DNA gyrase B and lanosterol 14α-demethylase, respectively. Based on these results, a statistically significant quantitative structure activity relationship (QSAR) model was successfully summarized for antibacterial activity against .