Synthesis, Biological Evaluation, and Molecular Docking of 1,4-Benzodioxan Derivatives as Potential Antibacterial Agents

Abstract

A series of novel 1,4-benzodioxan derivatives containing Schiff base are synthesized by the method of splicing active substructures. All compounds are assayed for antimicrobial activity. The preliminary results indicate that most of the products demonstrate higher antibacterial activity against Gram-negative bacteria strains than Gram-positive bacteria strains. Compounds 4d and 4m exhibit better antibacterial activity against E. coli (MIC = 0.78 and 0.17 μg/mL), respectively; compound 4g displays better antibacterial activity against P. aeruginosa (MIC = 0.78 μg/mL). Eleven common antibacterial targets are selected for molecular docking of target compounds. The results demonstrate that all target compounds have the strongest binding energy to Tyrosine-tRNA synthetase (-CDOCKER_INTERACTION_ENERGY, kcal/mol: 47.1486 and 47.3776). Therefore, it is speculated that the target compounds can be used as novel tyrosine-tRNA synthetase inhibitors.