World Journal of
Pharmaceutical and Life Sciences

MOLECULAR DOCKING ANALYSIS OF APIGENIN AS A NATURAL ANTICANCER COMPUND

Danni Ramdhani* and Resmi Mustarichie

ABSTRACT

Objective: Investigation of the anticancer mechanism of apigenin bioflavonoid compounds was carried out through docking experiments with 3 different molecular targets; Vascular Endothelial Growth Factor R2 (VEGFR2), Procaspase 7, Protein Kinase B were known to be involved in the physiology of cancer. The interaction of apigenin was compared with the interaction of each original crystallized ligand at the active location of this receptor. This comparison was based on the parameters of their docking results, as well as, the type of interaction that occured with various amino acids on the active side of the bonding pocket. Materials and Methods: Molecular docking studies began by downloading the receptor file as a target on the Protein Data Bank (PDB), and the ligand structure was obtained from pubchem and zinc. docking. The preparation of receptors and ligands was done with discovery studio software, pyrx, MgTool, followed by docking and visualization processes using AutoDock Vina and Discovery Studio Visualizer. Results: The binding activity value as a docking score was obtained -7.6 kcal/mol for interaction with the procaspase 7 receptor, protein kinase B receptor B -9.1 kcal/mol, and VEGFR2 -7.3 kcal/mol. Conclusions: Molecular docking studies showed that the flavonoid apigenin compound had the strongest affinity and potential as an anticancer through the inhibition mechanism of protein kinase B receptors.

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