Abstract

ANTICANCER ACTIVITY OF SANTONIN BY MOLECULAR DOCKING METHOD

Danni Ramdhani* and Sri Agung Fitri Kusuma

Abstract

Objective: Santonin is an active compound of sesquiterpene lactones derived from the Artimisia sp. Santonin has been scientifically proven to have various important pharmacological activities including: antitumor, anti-inflammatory, immunomodulatory, antimicrobial. This study aims determine the anticancer activity of Santonin through computational chemical methods using 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 Auto Dock 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 Santonin against PKB -5.9 kcal/mol, VEGFR2 -7.2 kcal/mol, and Procaspase -8.6 kcal/mol. Conclusion: Evaluation of the docking binding affinity value can be concluded that the Santonin compound has anticancer activity through an inhibitory mechanism of Procaspase 7.

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