Mohanty_2026_In.Silico.Pharmacol_14_17

The bioactive phyto-components of M. charantia L. demonstrate significant therapeutic potential against the acetylcholinesterase (AChE) enzyme, which is associated with neurodegenerative diseases such as Alzheimer's. In this study, computational tools were used to screen the essential bioactive compounds of M. charantia L. against AChE. Docking results revealed that among the 19 phytocompounds analysed, 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 to - 9.1 kcal/mol. Additionally, drug-likeness scores suggest that Quinine and Steroid U are suitable as drug-like molecules. The findings of the present study 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. Specifically targeting the acetylcholinesterase (AChE) enzyme, a key biomarker in Alzheimer's disease, the identification of Quinine and Steroid U as potential, drug-like AChE inhibitors suggest an unexplored therapeutic potential of M. charantia beyond its traditional medicinal uses. The work uniquely combines ligand-protein interaction analysis and drug-likeness profiling to propose new lead candidates for anti-AChE drug development. However, these findings are preliminary and based solely on molecular docking and ADMET predictions. Further validation through ligand-protein interactions analyses is warranted to confirm the stability and realistic binding affinity of these complexes in dynamic environments. The bioactive phyto-components of M. charantia L. demonstrate significant therapeutic potential against the acetylcholinesterase (AChE) enzyme, which is associated with neurodegenerative diseases such as Alzheimer's. In this study, computational tools were used to screen the essential bioactive compounds of M. charantia L. against AChE. Docking results revealed that among the 19 phytocompounds analysed, 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 to - 9.1 kcal/mol. additionally, drug-likeness scores suggest that quinine and Steroid U are suitable as drug-like molecules. The findings of the present study indicates that quinine and Steroid U have potential as therapeutic agents in the development of anti-AChE drugs for neurodegenerative diseases such as Alzheimer's. However, the present findings are preliminary and based solely on docking and ADMET predictions; future studies involving molecular dynamics simulations and binding free-energy calculations are warranted to validate the stability and realistic binding affinity of these complexes.