Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations.

ABSTRACT: Oxidative stress is a key feature of Alzheimer's disease (AD) and other neurodegenerative disorders. The Kelch-like ECH-associated protein 1 (Keap1)-nuclear factor erythroid 2-related factor 2 (Nrf2) pathway controls redox balance, and disrupting the Keap1-Nrf2 protein-protein interaction (PPI) has become a promising therapeutic approach. Marine natural products (MNPs), because of their structural diversity and bioactivity, are an underexplored source of potential neuroprotective compounds. This study aimed to identify novel marine-derived inhibitors of the Keap1-Nrf2 interaction using a comprehensive in silico pipeline. A total of 14,492 compounds from an open-access MNP database were virtually screened against the Keap1 Kelch domain through molecular docking. The top 1,329 candidates exh

SUBMITTER: Hasan MM 

PROVIDER: S-EPMC12863475 | biostudies-literature | 2026

REPOSITORIES: biostudies-literature