In silico identification of bilobetin and ginsenoside as dual CK2 and ULK2 inhibitors targeting triple-negative breast cancer.

ABSTRACT: Triple-negative breast cancer (TNBC) is an aggressive subtype of breast cancer characterized by the absence of hormone receptors and HER2 amplification, which limits the effectiveness of standard targeted therapies. In this study, we employed a comprehensive computational approach to identify natural compounds with therapeutic potential against TNBC by targeting Casein Kinase 2 (CK2) (PDB ID: 3H30) and ULK2 (Unc-51-like autophagy-activating kinase 2) (PDB ID: 6YID), two proteins critically implicated in tumor progression and autophagy regulation. Ten bioactive natural compounds were initially screened through molecular docking, among which bilobetin and ginsenosides demonstrated the most favorable binding affinities toward CK2 (-10.1 kcal/mol) and ULK2 (-9.4 kcal/mol), respectively, outper

SUBMITTER: Hossain MA 

PROVIDER: S-EPMC12835540 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature