Drug Discovery and Bioassay Screening for Triple-Negative Breast Cancer: Identification and Evaluation of Nicotiflorin as a Casein Kinase 2 Alpha Inhibitor
Triple-negative breast cancer, Casein Kinase 2 alpha, Nicotiflorin, Molecular docking, In vitro evaluation, In vivo toxicity
AuthorsAbstractTriple-negative breast cancer (TNBC) is an aggressive subtype lacking hormone receptors and HER2 expression, with limited therapeutic options. Casein Kinase 2 alpha (CK2α) is implicated in TNBC progression and represents a promising drug target. This study integrates in silico molecular docking, ADME profiling, in vitro anticancer assays, and in vivo acute toxicity evaluation to identify and validate Nicotiflorin, a natural flavonoid, as a potent CK2α inhibitor. Molecular docking and dynamics simulations showed strong binding affinity and complex stability. Nicotiflorin significantly inhibited viability, migration, and colony formation of MDAMB-231 TNBC cells, with minimal toxicity to normal HEK-293 and BALB 3T3 cells. Acute oral toxicity studies in Wistar albino rats demonstrated a favorable safety profile. These results suggest Nicotiflorin as a promising lead compound for TNBC therapy targeting CK2α.
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