Analysis of Active Compounds and In Silico Study of Vigna unguiculata as an Anti-Alzheimer Disease Agent

Abstract

β-secretase and butyrylcholinesterase have a role in the pathogenesis of Alzheimer’s Disease (AD). AD is a disease characterized by a progressive decline in cognitive, memory function and other important mental functions. This disease often occurs in older people. Vigna unguiculata is a Leguminaceae plant known to contain secondary metabolites (flavonoids, phenols, alkaloids, and terpenoids). Previous researchers have proven that V. unguiculata has the potential to prevent AD. However, the active compounds (s) that possess anti-Alzheimer’s Disease effects are unknown. The research aims to analyze the content of the active ingredients in ethanolic seeds extract of V. unguiculata and predict the affinity of the compounds for β-secretase (2OHM) and butyrylcholinesterase (4XII) enzymes using the in silico method. Active compounds of V. unguiculata seeds ethanolic extract were identified using Liquid Chromatography High-Resolution Mass Spectrometry (LC-HRMS). Affinity predictions of active compounds in inhibiting the enzymes were carried out computationally using Autodoc Vina. Indicators of the affinity of the active compounds for the two enzymes are shown by the binding free energy (∆G) value and the structural similarity between the ligands compared to natural ligands. Visualisation of docking was done using Biovia Drug Discovery Studio. Quercetin, vitexin, epicatechin, and N-acetyl-DL-tryptophan were some active compounds that showed a lower ∆G and structural similarity between 40-75% compared to the control. The active compounds in V. unguiculata seeds extract are predicted to have potential in AD prevention by inhibiting β secretase and butyrylcholinesterase implicated in AD.