Computational strategies for drug discovery in neurodegeneration: Targeting Alzheimer’s and Parkinson’s disease

Abstract

Neurodegenerative diseases such as Alzheimer’s and Parkinson’s remain among the most pressing global health challenges, with more than 50 million people affected worldwide and no curative therapies available. These disorders are driven by protein misfolding and aggregation, processes that disrupt neuronal function and lead to progressive cognitive and motor decline. Recent advances in computational drug discovery, including molecular docking, molecular dynamics simulations, pharmacophore modeling, and artificial intelligence, have opened new avenues for identifying and optimizing small molecules that target these pathological mechanisms. In this review, we critically examine current therapeutic strategies and highlight the emerging role of heterocyclic compounds as privileged scaffolds in neuroprotection. We also discuss how integrative in silico approaches are reshaping the pipeline for neurodegenerative drug discovery, accelerating the transition from chemical libraries to clinically relevant candidates. Together, these advances point to a new era of multi-target, computationally guided therapeutics for Alzheimer’s and Parkinson’s disease.