Work

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

Year: 2025

Type: article

Abstract: 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.

Source: Current Pharmaceutical Analysis

DOI: 10.1016/j.cpan.2025.03.005

Authors: Meriem Khedraoui, Fatima Zahra Guerguer, El Mehdi Karim, Abdelkbir Errougui, Samir Chtita

Institution: University of Hassan II Casablanca

Language: English

Topic: Cholinesterase and Neurodegenerative Diseases

Subfield: Pharmacology

Field: Medicine

Domain: Health Sciences

SDG: Good health and well-being

Open Access status: hybrid

Estimated APC paid: $2,100