Design and Discovery of Apigenin-based Drugs as a Potential Casein Kinase II Inhibitor for Breast Cancer through Hybrid In-silico Methods

This study investigates the potential of apigenin and derivatives as casein kinase II inhibitors for breast cancer treatment by a hybrid in-silico approach. Drug-drug transcriptomic similarity analysis reveals correlations with 17 drugs, guiding the identification of perturbagens with major transcriptional impressions. Transcriptional impact analysis across cell lines underscores apigenin’s dose-dependent influence on gene expression, particularly in breast cancer cells. Protein pre-preparation and molecular docking, refined by PDB REDO, showcase improved model quality and favorable binding affinities. Notable findings include apigenin’s potency as a CK2 inhibitor and promising compounds like dextromethorphan. Drug-drug transcriptomic similarity rankings identify potential candidates for further investigation. In conclusion, this integrated approach lays the groundwork for targeted therapies in breast cancer.