Design and Synthesis of Imine Derivatives: DFT, Molecular Docking and Antimicrobial Analysis

Abstract Fifteen imine compounds were synthesized from the condensation of ( Z )‐3‐(4‐bromophenyl)‐3‐(5‐methyl‐2‐thioxo‐1,3,4‐thiadiazol‐3(2 H )‐yl) acrylaldehyde and various derivatives of primary amine, and their crystal structure was validated by single‐crystal XRD. Hirshfeld surface studies comprehensively explore intermolecular interactions in crystal packing. A state‐of‐the‐art dual computational strategy using quantum chemistry and molecular docking methodologies illuminates the molecular structure, electronic characteristics, and bioactivity of synthesized imines. Optimized and experimental molecule geometries were compared. By the agar well diffusion method, the synthesized imines were tested for antibacterial and antifungal activity against E. Coli , S. Aureus , A. Niger , and C. Albicans respectively. Based on their biofunctions synthesized imine derivatives were tested for their ability to inhibit E. Coli , C. Albicans , and ACE2 . We observed that imine interaction energy values were excellent. We anticipate the current combination study using experiments and computational tools will attract the scientific community and inspire further in vitro and in vivo research.