Synthesis, Characterization, Antibacterial Evaluation, and Molecular Docking of New Quinazolinone-Based Derivatives

Abstract

Herein, new quinazoline derivatives were synthesized via efficient S-arylation, requiring only two steps and few reactants. As-obtained compounds named as 2-(4-fluoro-benzylsulfanyl)-3-(4-substitued)-6-methyl-3H-quinazolin-4-one were characterized by FTIR and NMR spectroscopy, as well as DFT calculations. The new quinazoline derivatives were prepared as drug-like molecules to assess their potential as antibacterial agents. Biological tests revealed that these derivatives exhibit interesting activities against several bacterial strains. Docking studies were conducted: Conventional intermolecular hydrogen bonds are observed between the docked compounds and the active site of the target enzyme. Our experimental results (in vitro study) were in agreement with those obtained from docking studies as the as-prepared compounds exhibited the highest docking result and simultaneously demonstrated promising antibacterial activity.

Keywords:

• Antibacterial
• docking
• MD simulation
• quinazolinone
• S-arylation