Experimental and Theoretical Biological Probing of Schiff Bases as Esterase Inhibitors: Structural, Spectral and Molecular Insights

The present study was designed to evaluate the in vitro and silico potential of Schiff bases (Z)-4-ethoxy-N-((5-nitrothiophen-2-yl)methylene)benzenamine (1) (Z)-2,4-diiodo-6-((2-methyl-3-nitrophenylimino)methyl)phenol (2). These were synthesized according a reported method using ethanol as solvent, each reaction monitored on TLC until completion reaction. structures both compounds elucidated spectroscopic techniques such UV–Vis, FTIR, 1H NMR 13C NMR. Molecular structure determined single-crystal XRD, which revealed that 1 2 monoclinic triclinic, respectively. Hirshfeld surface analysis (HS) 2D fingerprint plots used determine intermolecular interactions along contact contribution crystalline molecules. optimized through hybrid functional B3LYP 6-31G(d,p) basis set, various structural parameters studied. experimental theoretical (bond angle bond length) compared with other are close agreement. esterase checked spectrophotometric model, while molecular docking studies performed AutoDock against two enzymes family. assessment predicted molecules could be enzyme inhibitors tested enzymes: acetylcholine (AChE) butyrylcholine (BChE).