Abstract

SCREENING FOR POTENTIAL ANTI-ALZHEIMER’S COMPOUNDS FROM ANGELICA SINENSIS EXTRACTIONS

Nguyen Khanh Linh and Nguyen Hoang Khue Tu*

ABSTRACT

Alzheimer's disease (AD) is a neurodegenerative disease in which overexpression in the level of Amyloid-β (Aβ) and Phosphorylated Tau protein (P-tau) is contained in extracellular plaques and intracellular neurofibrillary tangles, respectively. Besides, natural bioactive nutrients are present in herbs, widely used as specific compounds to prevent major neurodegenerative diseases instead of approved drugs such as Alzheimer, dementia, Parkinson, and so on. Recent studies have discovered a new perspective value of Angelica sinensis (A. sinensis) in clinical medicine treatment, especially in neurodegenerative diseases.
In this study, the molecular docking technique has been used in this experiment to visualise the potential poses of target-protein and ligands as well as binding energy between the target protein of AD. Furthermore, the ADMET predictor was used to evaluate the pharmacokinetic properties of potential compounds from molecular docking results. As a result, it showed that eight compounds with high binding energy without any violation in drug-likeness in this plant could inhibit the AChE protein by binding to active sites of human Acetylcholinesterase (hAChE). Especially, three compounds from A, sinensis extracts were Alzheimer’s drug candidates such as Borneol; 1,3,5,7-Cyclooctatetraene; 3-Butylisobenzofuran-1(3H)-one. This study covers the extracts of A. sinensis as well as performing molecular docking, ADMET predictor for exploring promising compounds in anti-Alzheimer activity.

Keywords: Angelica sinensis extractions, gas chromatography-mass spectrum, molecular docking, in silico pharmacokinetics, anti-Alzheimer.