In silico exploration of Aloe vera leaf compounds as dual AChE and BChE inhibitors for Alzheimer’s disease therapy

Acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes are therapeutic targets associated with Alzheimer's disease. In this study, we focused on bioactive compounds from Aloe vera leaves, known for their potential high affinity for these disease-related receptors, to explore their suitability as novel inhibitor candidates. Our approach involved a comprehensive analysis using molecular docking and molecular dynamics simulations to identify promising inhibitors. In virtual molecular docking experiments conducted with AChE and BChE receptors, Beta sitosterol showed significant binding affinities of −8.6 kcal/mol and −8.7 kcal/mol, respectively, surpassing Succinic acid. Further theoretical analysis using density functional theory (DFT) together with 100 ns molecular dynamics simulation verified the stability of the complexes and highlighted the potential of Beta sitosterol as an inhibitor of AChE and BChE.