Abstract

ANTICANCER MECHANISM OF DOCETAXEL COMPOUND FROM TAXUS BACCATA BY MOLECULAR DOCKING METHOD

Danni Ramdhani* and Resmi Mustarichie

Abstract

Objective: Docetaxel is derived from Taxus baccata which is naturally found in marine invertebrates. This compound is known to have anticancer activity, especially leukemia. This study is to obtain information on molecular mechanisms through the docking method of several receptors that play 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 Docetaxel against PKB -7.9 kcal/mol, VEGFR2 -7.9 kcal/mol, and Procaspase –7.7 kcal/mol. Conclusion: Docetaxel has a dominant cancer inhibition mechanism on protein kinase B and procaspase 7 receptors compared to the native ligand.

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