Synthesis and Biological Evaluation of New N-(4-Acetylphenyl)-2-cyanoacetamide Derivatives with Docking, and Molecular Dynamics Insights

New classes of N-(4-acetylphenyl)-2-cyanoacetamide analogs were designed and synthesized using the Knoevenagel condensation. The synthesized analogs were characterized using IR, ¹H NMR, and ¹³C NMR analytical techniques. The antimicrobial activities for prepared compounds were established, the compound containing thiazole ring was more active than other compounds against P. aeruginosa, K. pneumonia, E. coli, and E. cloacae, respectively. Furthermore, it showed a more sensitive compound against A549 cell lines. The docking and MD simulation were studied and were in matching with the practical study. Same compound was found to have the most negative binding affinity and bound with streptomycin to DNA gyrase B and the wild-type (apo-structure) of DNA gyrase B.