Screening of herbal molecules for the management of Alzheimer's Disorder through molecular docking and in-vitro investigation

Abstract

At present, there is not a single disease-modifying drug available for the management of Alzheimers disease (AD) pathogenesis. The exact pathology of AD is still not known, which opens up the wide scope of research for developing some novel therapeutic strategies for AD management. In the present study, 100 herbal molecules were identified through the literature survey which could be beneficial for Acetylcholinesterase (AChE), Butyrylcholinesterase (BChE), {beta}-Secretase inhibition, and neurodegeneration. AutoDock Tools-1.5.6 docking software is used to screen the herbal molecules against AChE, BChE, and {beta}-Secretase with Protein Data Bank (PDB) ID 1B41, 1P0I, and 1FKN respectively. Based on the docking parameters quercetin, rutin, vitisinol-C, dihydrotanshinone-I, and {beta}-carotene were found to be the best molecules against their respective proteins receptors. Moreover, in-vitro AChE and BChE assay demonstrated that quercetin and rutin could modulate cholinergic pathways during AD and thereby could impart beneficial effects during AD. Further, our results for in-vitro neurodegeneration studies also support the neuroprotective effect of quercetin and rutin against HgCl2-induced neurodegeneration and suggested the protective role of these molecules against neurodegeneration during AD. However, a preclinical investigation is required to support the potential effect on AD pathogenesis.