Identification of Herbal Molecules for the Treatment of Alzheimer's Disease Through a Combination of Molecular Docking and In-Vitro Analysis

Abstract

Currently, there is a lack of therapeutic interventions that can modify the development and progression of Alzheimer's Disease (AD). The thorough pathology of AD remains unclear, creating ample opportunities for research aimed at developing innovative therapeutic approaches for managing the disease. The present research involved a literature survey to identify 100 herbal molecules that could potentially be beneficial in inhibiting Acetylcholinesterase (AChE), Butyrylcholinesterase (BChE), β-Secretase, and mitigating oxidative and inflammatory stress, as well as neurodegeneration. The herbal molecules were screened against AChE, BChE, and β-Secretase using AutoDock Tools-1.5.6 docking software with Protein Data Bank (PDB) ID 1B41, 1P0I, and 1FKN, respectively. After assessing the docking parameters, it was determined that quercetin, rutin, vitisinol-C, dihydrotanshinone-I, and β-carotene exhibited the strongest potential against their respective protein receptors. Additionally, our in-vitro AChE and BChE assay results showed that quercetin and rutin have the ability to modulate cholinergic pathways associated with AD, thus providing potential therapeutic benefits. Our in-vitro studies on neurodegeneration revealed that quercetin and rutin exhibit a neuroprotective effect against neurodegeneration induced by HgCl₂, which suggests that they may have a potential role in protecting against neurodegeneration in AD. Nonetheless, additional preclinical investigations are essential to validate the potential effects of these molecules on AD pathogenesis.