Targeting vascular dementia: Molecular docking and dynamics of natural ligands against neuroprotective proteins.

ABSTRACT: Vascular dementia (VaD), a neurodegenerative disease driven by vascular pathology, requires multi-targeted therapeutic strategies. This study employs an integrated in silico approach to evaluate the neuroprotective potential of natural ligands against key proteins implicated in VaD pathogenesis. Using molecular docking and normal mode analysis (NMA), four natural compounds (Galangin, Resveratrol, Curcumin, and Licocumarone) were assessed for their binding affinity and structural influence on six target proteins: APLP1, APOE, CLDN5, SOD1, MMP9, and MTHFR. Docking analysis revealed that galangin exhibited the highest binding affinity to APLP1 (-8.5 kcal/mol), resveratrol to MTHFR (-8.1 kcal/mol), and curcumin showed dual efficacy toward APOE (-7.2 kcal/mol) and MMP9 (-8.0 kcal/mol). Licocuma

SUBMITTER: Wang Z 

PROVIDER: S-EPMC12488027 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature