Molecular interaction studies on ellagic acid for its anticancer potential targeting pyruvate dehydrogenase kinase 3.

ABSTRACT: Pyruvate dehydrogenase kinase 3 (PDK3) plays a central role in the cancer metabolic switch through the reversible phosphorylation of pyruvate dehydrogenase complex thereby blocking the entry of pyruvate for its catabolism into the TCA cycle, and thus it is considered as an important drug target for various types of cancers. We have successfully expressed full length human PDK3 and investigated its interaction mechanism with dietary polyphenols in the search for potential inhibitors. Molecular docking analysis revealed that the selected compounds preferentially bind to the ATP-binding pocket of PDK3 and interact with functionally important residues. In silico observations were further complemented by experimental measurements of the fluorescence quenching of PDK3 and confirmed with t

SUBMITTER: Dahiya R 

PROVIDER: S-EPMC9067284 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature