Abstract

ANTICANCER ACTIVITY OF DOLASTATIN 10 BY MOLECULAR DOCKING METHOD

Danni Ramdhani* and Resmi Mustarichie

Abstract

Objective: Dolastatin-10 (Dol-10) is a natural compound derived from the marine mollusk Dolabella auricularia, with prominent amino acid residues. Dol-10 has been shown to actively induce apoptosis of lung cancer cells and other tumor cells at nanomolar concentrations and has been developed for lymphoma cancer cell therapy. This study aims to determine the mechanism of the anticancer activity of Dolastatin 10 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 Dolastatin 10 against PKB -5.6 kcal/mol, VEGFR2 -7.8 kcal/mol, and Procaspase -7.2 kcal/mol. Conclusion: Evaluation of the docking binding affinity value can be concluded that the Dolastatin 10 compound has anticancer activity through an inhibitory mechanism of Procaspase 7.

Keywords: Computational chemistry, molecular docking, dolastatin 10, Dolabella auricularia, anticancer, binding affinity, protein kinase B, VEGFR2, procaspase 7.