Design, Synthesis, Molecular Docking, and ADME Assessment of Anthraquinone-Oxadiazole Derivatives as Potential PKM2 Modulators in Cancer Cells

This study details the synthesis and biological evaluation of new anthraquinone-oxadiazole derivatives as potential modulators of pyruvate kinase M2 (PKM2) for cancer therapy. Seven new derivatives were synthesized from anthraquinone-2-carboxylic acid, and their structures were confirmed using FT-IR, NMR, and mass spectrometry. Molecular docking studies revealed strong binding affinities to PKM2, indicating effective interactions at the active site. ADME analysis showed favorable pharmacokinetic properties, suggesting good bioavailability and low toxicity. Cytotoxicity tests against A549, HepG2, and HDF cell lines demonstrated significant anticancer activity, along with promising selectivity indices. These findings highlight the potential of anthraquinone-oxadiazole derivatives as promising candidates for targeting PKM2 in cancer treatment, offering hope for enhanced therapeutic strategies and improved patient outcomes.