Green Chemistry Approach for Benzaldehyde Based Schiff Bases: In silico Neuroprotective Insights

Abstract

The development of environmentally sustainable synthetic methodologies has become a major focus in modern medicinal chemistry. This study explores a green chemistry approach for the synthesis of benzaldehyde-based Schiff bases using eco-friendly reaction conditions, minimizing hazardous solvents, reducing energy consumption, and improving overall reaction efficiency. Schiff bases derived from benzaldehyde are well known for their diverse biological activities, making them promising candidates for the discovery of novel therapeutic agents. The synthesized compounds were evaluated through in silico molecular docking and computational pharmacokinetic analyses to investigate their potential as neuroprotective agents. The docking studies examined the binding affinity of the Schiff bases toward selected neurological targets associated with neurodegenerative disorders, such as acetylcholinesterase (AChE), butyrylcholinesterase (BchE), or other relevant proteins implicated in Alzheimer’s disease. The compounds exhibited favourable binding interactions with key active-site residues, suggesting promising inhibitory potential. In addition, in silico ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) predictions indicated acceptable drug-likeness and pharmacokinetic profiles for the lead molecules. Overall, this work demonstrates that green synthetic strategies can successfully produce biologically relevant benzaldehyde-based Schiff bases while supporting the principles of sustainable chemistry. The computational findings highlight the potential of these compounds as prospective neuroprotective candidates, warranting further experimental validation through in vitro and in vivo studies for the development of safer and more effective therapies against neurodegenerative diseases.