<i>Catharanthus roseus</i> Phytochemicals as Multi-Target Modulators of Disability-Linked Neurodegeneration: Bio-Computational Insights.

ABSTRACT: Background: Disability-linked neurodegeneration involves cholinergic dysfunction, amyloidogenesis, glutamatergic excitotoxicity, and dopaminergic imbalance, highlighting the need for multi-target modulation. Catharanthus roseus contains a diverse array of metabolites with potential polypharmacological properties. Methods: We curated 318 Catharanthus roseus metabolites and performed structure-based virtual screening against five CNS targets, namely BACE1, AChE, MAO-B, NMDAR, and D1, using target-specific positive controls. Cross-target intersection ranking nominated three hits. We assessed dynamic stability by 200 ns all-atom molecular dynamics simulations (MDS) and MM/PBSA; ADMET-AI profiled CNS-relevant properties. Results: The three metabolites (PubChem

SUBMITTER: Jamal QMS 

PROVIDER: S-EPMC12655304 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature