IN SILICO INVESTIGATION OF SALVIA OFFICINALIS ANTI-ACETYLCHOLINESTERASE ACTIVITY AS A POTENTIAL THERAPEUTIC APPROACH FOR ALZHEIMER'S DISEASE

Abstract

Alzheimer's disease is the most prevalent type of dementia, which is a broad term encompassing memory loss and other cognitive impairments that significantly disrupt daily activities. The object of this study is to inhibit the enzyme acetylcholinesterase, and the two peptides beta-amyloid 40, beta-amyloid 42, which are responsible for Alzheimer's disease, using rosemarinic acid extracted from the Salvia officinalis plant. The study conducted an in silico analysis of three compounds extracted from salvia officinalis. The compounds were then subjected to drug-likeness prediction using DruLiTo and ADMET prediction to evaluate absorption, distribution, metabolism, excretion, and toxicity using pkCSM online. Molecular docking was performed using the AutoDock 4.2.6 program to targets. and the results were visualized using Discovery Studio Visualizer softwar. In silico studies reveal that the inhibitor ligand rosmarinic acid interacts with 4EY4, forming 6 amino acid bonds with an inhibition constant (Ki) of 25287.99 nm and ∆G = -8.4 kcal/mol. This interaction is found to be more potent than the commercially available product citicoline (Ki= 742253.85 nm).