Abstract

MOLECULAR DOCKING STUDY ON ANTICANCER ACTIVITY OF ASTAXANTHIN

Danni Ramdhani* and Resmi Mustarichie

Abstract

Objective: Astaxanthin is a xanthophyll carotenoid naturally synthesized by a number of bacteria, microalgae, and yeast and one of the main natural sources is Hematococcus pluvialis. Astaxanthin is known to have high antioxidant activity and also as an anticancer. Molecular docking of astaxanthin compounds against 3 specific receptors: Procaspase 7, Protein Kinase B, and Vascular Endothelial Growth Factor Reseptor-2 (VEGFR2) aims to determine the mechanism of activity as an anticancer. These receptors were known to affect the growth and physiology of cancer. The results of the interaction of astaxanthin with these receptors will be compared with the native ligands that bind to each receptor in the binding pocket which is evaluated through the docking score and the bonding that formed between ligand and the receptor. Materials and Methods: The molecular docking process consists of preparation ligands and target receptors using software Pyrx, MgTool, Discovery Studio. The docking process was carried out using AutoDock Vina software and Discovery Studio Visualizer. The docking evaluation was done by comparing the binding affinity score between the native receptor ligands and astaxantin. Results: The evaluation of the docking score of the astaxanthin compound were -9.0 kcal/mol for procaspase 7; -.7.1 kcal/mol for PKB; and -.7.7 kcal/mol for the VEGFR2 receptor. Conclusion: The binding affinity value in the docking simulation of astaxanthin compound concluded that the activity as an anticancer was very dominant in the Procaspase 7 receptor inhibition mechanism.

Keywords: Molecular docking, astaxanthin, anticancer, binding affinity, VEGFR2, procaspase 7, protein kinase B.