Impact of Momordica charantia Phytocompounds against AChE Associated with Neurodegenerative Diseases: In-silico Approaches. 

Abstract The bioactive phyto-components of Momordica charantia L. demonstrate significant therapeutic potential against the acetylcholinesterase (AChE) enzyme, which is associated with neurodegenerative diseases such as Alzheimer’s. In this study, we utilized computational tools to screen the essential bioactive compounds of Momordica charantia L. against AChE. Docking results revealed that among the 19 phytocompounds analyzed, Ajmalacine, Alkaloid AQC2, Alkaloid SP-K, Steroid U, and quinine exhibited high binding affinities towards AChE. Ligand-protein binding interactions indicated that these selected compounds showed excellent interaction with AChE, with binding scores ranging from −11.0 kcal/mol to −9.1 kcal/mol. additionally, drug-likeness scores suggest that quinine and Steroid U are suitable as drug-like molecules. Our findings indicate that quinine and Steroid U have potential as therapeutic agents in the development of anti-AChE drugs for neurodegenerative diseases such as Alzheimer’s.