Abstract

ANTICANCER ACTIVITY OF CYTARABINE FROM A SEA SPONGE BY MOLECULAR DOCKING METHOD

Danni Ramdhani* and Resmi Mustarichie

.

Abstract

Objective: Cytarabine is derived from an ommensal microorganism that is naturally found in marine invertebrates. This compound is known to have various activities, including anticancer agents in the activator mechanism of protein kinase C. This study aims to determine the mechanism of the anticancer activity of Cytarabine through the molecular docking method. This computational study used several target receptors that have a dominant role in anticancer activity: Protein Kinase B, Vascular Endothelial Growth Factor Receptor-2 (VEGFR2), and Procaspase 7. Materials and Methods: The computational chemistry method was carried out through molecular docking using Pyrx, Avogadro, and Discovery Studio software. The molecular docking process was carried out using AutoDock Vina software and the results were visualized in 2D interactions with the Discovery Studio Visualizer. Docking evaluation was carried out by observing the parameters of the binding affinity score and the type of bond formed between the target receptor and the ligand compound. Results: Docking scores obtained by Cytarabine against PKB -6.5 kcal/mol, VEGFR2 -7.2 kcal/mol, and Procaspase –5.4 kcal/mol. Conclusion: Evaluation of the docking binding affinity value can be concluded that the Cytarabine compound has anticancer activity through an inhibitory mechanism of Procaspase 7.

Keywords: Computational chemistry, Molecular docking, Cytarabine, A sea sponge, anticancer, Binding affinity, Protein kinase B, VEGFR2, Procaspase 7.