In-silico molecular docking for Potential herbal leads from Withaniasomnifera L. Dunal for the treatment of Alzheimer’s disease

Abstract

Alzheimer's disease (AD) poses a significant global health challenge, necessitating novel therapeutic interventions. Withaniasomnifera L. Dunal, commonly known as Ashwagandha, has been historically utilized in traditional medicine for its neuroprotective properties. This study employs computational techniques to explore the potential of W. somnifera compounds in targeting key proteins associated with AD. The reported phytoconstituents of W. somnifera were identified and subjected to molecular docking studies against 5NUU (Torpedo californica acetylcholinesterase in complex with a chlorotacrine-tryptophan hybrid inhibitor), as crucial targets. The results revealed several phytoconstituents of W. somnifera exhibiting favorable binding affinities and promising interactions with the target proteins. These findings provide a valuable foundation for further experimental validation and the development of novel therapeutic agents derived from natural sources for the treatment of Alzheimer's.