Targeting cancer metabolism through p-cresol mediated Inhibition of pyruvate dehydrogenase kinase 3 in lung cancer.

ABSTRACT: This study provides insight into therapy for lung cancer, establishing p-Cresol (p-C) as an inhibitor of Pyruvate Dehydrogenase Kinase 3 (PDK3). PDK3 is critical in cancer metabolism by regulating the pyruvate dehydrogenase complex, shifting cellular energy production towards glycolysis, and promoting tumor growth and survival under hypoxic conditions. In this study, we have used computational and experimental approaches. Molecular docking reveals that p-C occupies PDK3's binding pocket and forms interactions with key residues, especially Asp 287. Molecular dynamic simulation (MD) studies showed that p-C induced minimum alterations in PDK3, suggesting the structural stability of the PDK3-p-C complex. A fluorescence-based binding study demonstrated the binding of p-C to PDK3 with a binding

SUBMITTER: Ashames A 

PROVIDER: S-EPMC12612088 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature