ABSTRACT:

Cancer is characterized by disorderly cell proliferation. Upregulation and activation of the Cyclin-Dependent Protein Kinase 6 (CDK6) signalling pathway can induce uncontrolled proliferation of breast cancer cells. Therefore, inhibition of CDK6 persists to be developed as a target for the design and development of potential drugs to treat breast cancer. This study aims to predict the biofunction of anthocyanin compounds from purple corn extract as Cyclin- Dependent Protein Kinase 6 (CDK6) inhibitors in silico. The research methods used include data mining, ligand and receptor preparation, molecular docking, docking visualization, and data analysis. Our results show that six compounds of purple corn extract (cyanidin, cyanidin 3-glucoside, pelargonidin-3-glucoside, pelargonidin, peonidin, and peonidin-3-glucoside) can bind CDK6 at the C-terminal and N-terminal domains. The binding pattern indicated that cyanidin, cyanidin 3-glucoside, pelargonidin-3-glucoside, pelargonidin, peonidin, and peonidin-3-glucoside bind to the identical site CDK6 residues as Palbociclib (control). This finding indicated that compounds from purple corn are most likely competitive inhibitors of CDK6. Peonidin-3-glucoside showed the lowest binding energy of -282.5 kcal/mol, close to palbociclib (-329.4 kcal/mol). 

KEYWORDS :

anthocyanidins, anthocyanins, breast cancer, CDK6, palbociclib.

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