Antimicrobial and in-silico evaluation of novel chalcone and amide-linked 1,4-disubstituted 1,2,3 triazoles

Abstract

Design, synthesis, spectral characterization and antimicrobial evaluation of a series of twelve chalcone-containing amide linked 1,4-disubstituted 1,2,3-triazole hybrids and their alkyne precursors are reported. The triazole hybrids displayed much lower MIC values (0.0285–0.01182 μmol/mL) compared to their chalcone-linked terminal alkyne precursors (0.8552–0.16270 μmol/mL) against tested bacterial and fungal strains, thereby, showing synergistic antimicrobial effect by conjugating three pharmacophoric units, of chalcone, amide and 1,2,3-triazole. Docking and molecular dynamics (MD) studies further supported the antimicrobial potential of these hybrids through various binding interactions and stability of the protein-ligand complex. The drug likeness is also predicted through in silico ADME and toxicity studies.