Synthesis, crystal structure, antimicrobial activity and docking studies of new imidazothiazole derivatives

A series of imidazothiazole derivatives were synthesized via Claisen–Schmidt condensation of aldehyde 3, and different methyl ketones and their chemical structures were confirmed using 13C NMR, 1H NMR and LC–MS. In addition, the molecular structure of compound 3 was defined by single-crystal X-ray diffraction. The antibacterial and antifungal activities of synthesized compounds were investigated by diffusion method against three pathogenic bacteria (Pseudomonas aeruginosa, Escherichia coli and Staphylococcus aureus) and one pathogenic fungus (Fusarium oxysporum). Compound 3 displayed significant antibacterial activity against E. coli and P. aeruginosa (MIC ≤ 0.2 mg/ml). Concerning the antifungal activity, all the molecules show very interesting results versus F. oxysporum (IC50 ≤ 0.07 mg/ml). These results were confirmed by the molecular docking studies such as some compounds showing optimum binding energy and affinity to the active site of the receptor.