Repurposing Cofilin-Targeting Compounds for Ischemic Stroke Through Cheminformatics and Network Pharmacology.

ABSTRACT: Background/Objectives: Cofilin, a key regulator of actin cytoskeleton dynamics, contributes to neuroinflammation, synaptic damage, and blood-brain barrier disruption in ischemic stroke. Despite its established role in stroke pathology, cofilin remains largely untargeted by existing therapeutics. This study aimed to identify potential cofilin-binding molecules by repurposing LIMK1 inhibitors through an integrated computational strategy. Methods: A cheminformatics pipeline combined QSAR modeling with four molecular fingerprint sets and multiple machine learning algorithms. The best-performing QSAR model (substructure-Random Forest) achieved R²_train = 0.8747 and R²_test = 0.8078, supporting the reliability of compound prioritization. Feature importa

SUBMITTER: Alaqel SI 

PROVIDER: S-EPMC12472226 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature