Computational docking and preclinical analysis of dual-target drugs for Alzheimer's and Parkinson's disease

Abstract

Alzheimer’s disease (AD) and Parkinson’s disease (PD) are the two most common neurodegenerative disorders, both characterized by the progressive loss of neuronal function, resulting in cognitive and motor impairments. Current treatments are symptomatic, with limited efficacy in halting disease progression. Recently, dual-target drugs have emerged as a novel therapeutic approach, addressing multiple pathological mechanisms underlying these diseases. This study explores computational docking techniques for drug discovery and the preclinical evaluation of dual-target compounds aimed at modulating both Alzheimer's and Parkinson’s pathologies. By leveraging molecular docking simulations and in vitro preclinical models, we demonstrate the potential efficacy of dual-target compounds against shared molecular targets like acetylcholinesterase (AChE), monoamine oxidase B (MAO-B), and amyloid-beta (Aβ) aggregation. Our findings provide valuable insights into the design of multifunctional agents, setting the stage for the development of more effective treatments for AD and PD.