Synthesis, molecular modeling and structural characterization of vanillin derivatives as antimicrobial agents

► The synthesis, crystal structure and antibacterial activities of these compounds have not been reported so far. ► Our current findings are completely new. ► Their biological activities are also evaluated for FtsZ inhibitory activity. Two vanillin derivatives have been designed and synthesized and their biological activities were also evaluated for antimicrobial activity. Their chemical structures are characterized by single crystal X-ray diffraction studies, 1H NMR, MS, and elemental analysis. Structural stabilization of them followed by intramolecular as well as intermolecular H-bonds makes these molecules as perfect examples in molecular recognition with self-complementary donor and acceptor units within a single molecule. Docking simulations have been performed to position compounds into the FtsZ active site to determine their probable binding model. Compound 3a shows the most potent biological activity, which may be a promising antimicrobial leading compound for the further research.