In Silico Study of Quercetin, Isoquercetin, and β-sitosterol Interaction with Acetylcholinesterase (AChE) Enzyme in Moringa Leaves (Moringa oleifera Lamk) as Alzheimer Disease Therapy

Abstract

Acetylcholinesterase (AChE) is a cholinergic enzyme which hydrolyzes the neurotransmitter acetylcholine (ACh) into acetic acid and choline. ACh is clinically significant in the development of progressive Alzheimer’s disease that impairs memory and mental function. AChE inhibitor compounds are potential candidates for the treatment of Alzheimer’s. This research conducted an in silico study of compounds in Moringa leaves (Moringa oleifera Lamk) to obtain potential compounds in treating Alzheimer’s using the molecular docking, Lipinski rule prediction, including ADME and toxicity predictions. The research showed that isoquercetin, quercetin, and beta-sitosterol were the best drug candidates based on binding energy and inhibition constant (ki). The binding energy and inhibition constant (ki) values of isoquercetin are -9.21 kcal/mol and 0.1765 μM, respectively. The quercetin binding energy and inhibition constant (ki) values are -8.33 kcal/mol and 778 μM, respectively. Both isoquercetin and quercetin have hydrogen bonds at residue ARG 296. Beta-sitosterol bond energy and inhibition constant (ki) values are -12.87 kcal/mol and 3.7 10-10 μM respectively with Van der Waals bonds at the residue SER 203, GLY 121, PHE 295, and GLY 120.