Abstract

ANTICANCER MECHANISM OF PELARGONIDIN COMPOUND FROM BERRY FRUITS BY MOLECULAR DOCKING METHOD

Danni Ramdhani* and Resmi Mustarichie

Abstract

Objective: Pelargonidin with a bioactive molecule anthocyanidin is widely found in berry fruits reported to have anticancer activity. The purpose of this study is to discover about molecular mechanisms by docking several receptors that are important in anticancer activity: protein kinase B, vascular endothelial growth factor receptor-2 (VEGFR2), and procaspase 7. Materials and Methods: The computational chemistry approach was carried out using molecular docking software such as Pyrx, Avogadro, and Discovery Studio. The autodock Vina software was used for molecular docking, and the outcome were visualized in 2D interactions with the discovery studio visualizer. Docking assessment was made by observing the binding affinity score criteria and the kinds of bond formed between the target receptor and the ligand compound. Results: Docking scores obtained by Pelargonidin against PKB -9.0 kcal/mol, VEGFR2 -6.5 kcal/mol, and Procaspase –7.4 kcal/mol. Conclusion: Pelargonidin has a dominant cancer inhibition mechanism on protein kinase B receptors compared to the native ligand.

Keywords: Computational chemistry, molecular docking, Pelargonidin, anticancer, binding affinity, protein kinase B, VEGFR2, procaspase 7.