Structural, nonlinear optical, and molecular docking studies of schiff base compounds as multi-target inhibitors of AChE, BChE, and carbonic anhydrases

esu), suggesting strong nonlinear optical (NLO) activity. Molecular electrostatic potential (MEP) maps identified nucleophilic and electrophilic sites, while RDG analysis quantified stabilizing non-covalent interactions. Molecular docking simulations against acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and human carbonic anhydrase I and II (hCA I/II) demonstrated promising binding affinities. The compounds exhibited excellent predicted inhibition constants (Ki), with APhIM being particularly potent against AChE (Ki = 0.42 µM) and BChE (Ki = 0.83 µM), outperforming the standard drug Tacrine. BPhIM showed strong activity against hCA I (Ki = 0.83 µM). Furthermore, in silico ADMET profiling indicated favorable drug-likeness, high gastrointestinal absorption, and low toxicity risks. The results underscore the dual potential of these Schiff bases as promising scaffolds for the development of NLO materials and as multi-target therapeutic agents, offering a robust basis for future applications in optoelectronics and drug discovery.