Computational Identification of Potent Multitarget Natural Ligands for Alzheimer's Disease Therapeutics.

ABSTRACT: Alzheimer's disease (AD), a complex neurodegenerative disorder, urgently necessitates a multitarget therapeutic approach. This study presents a novel in silico framework targeting a unique combination of four AD-relevant proteins-sortilin, clusterin, tau, and amyloid-beta (Aβ)-not previously explored together in multitarget docking studies. The study leveraged a comprehensive computational strategy integrating ADME (absorption, distribution, metabolism, excretion) and ProTox-3.0 analyses with AutoDock Vina molecular docking, binding, and bond interaction via SiteMap/CASTp and PLIP, respectively. Fifteen novel natural ligands and three established AD reference drugs (donepezil, memantine, and rivastigmine) were assessed against four key AD proteins: sortilin, clusterin, Aβ peptide, and tau.

SUBMITTER: Sharif N 

PROVIDER: S-EPMC12782343 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature