Abstract

MOLECULAR DOCKING STUDY OF PACLITAXEL FROM TAXUS BREVIFOLIA WITH TARGET RECEPTORS OF CANCER

Danni Ramdhani* and Resmi Mustarichie

.

Abstract

Objective: Paclitaxel (Taxol®) is a highly praised anticancer drug, known for its efficiency in treating different cancers. This compound is extracted from the bark of the Pacific yew tree (Taxus brevifolia) and is used in the treatment of breast, lung, and ovarian cancer, as well as Kaposi's sarcoma. This study aims to determine the mechanism of the anticancer activity of Paclitaxel 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 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 Paclitaxel against PKB -6.5 kcal/mol, VEGFR2 -8.8 kcal/mol, and Procaspase 7 -5.6 kcal/mol. Conclusion: Evaluation of the docking binding affinity value can be concluded that the Paclitaxel compound has anticancer activity through an inhibitory mechanism of Procaspase 7.

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