Synthesis, Characterization, Docking Study and Antibacterial Activity Assessment of Chalcones

Abstract

Antimicrobial resistance continues to rise globally, motivating new small-molecule scaffolds. We synthesized five chalcone derivatives (B1–B5) and characterized them by FT-IR and 1H NMR. Drug-likeness was assessed using SwissADME which showed that all compounds complied with Lipinski’s rule of five and possessed favourable drug like properties. Molecular docking against DNA gyrase (PDB 2XCT) with AutoDock Vina identified B5 as the top binder with binding score of -11.5 kcal/mol, followed by B4 and B3. Antibacterial activity was evaluated by agar well diffusion against Staphylococcus aureus and Escherichia coli at 50 and 100 µg/mL, using ciprofloxacin as a reference drug. B5 showed the largest zone of inhibition (up to 21 mm) correlating with docking predictions versus 23–25 mm for ciprofloxacin. The data suggest para-methoxy substitution improves antibacterial activity, meriting further studies on solubility enhancement, metabolic stability and in vivo validation.