Abstract

MOLECULAR DOCKING STUDY OF IRINOTECAN FROM CAMPTOTHECA ACUMINATE WITH TARGET RECEPTORS OF CANCER

Danni Ramdhani* and Resmi Mustarichie

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Abstract

Objective: Irinotecan is an analog compound of camptothecin, extracted from the native Chinese Camptotheca acuminate, which has better water solubility than campothecin. Irinotecan has a broad spectrum of antitumor activity both in vitro and in vivo. and is known to have activity to treat several types of cancer effectively. This study aims to determine the mechanism of the anticancer activity of Irinotecan 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 Irinotecan against PKB -8.5 kcal/mol, VEGFR2 -10.0 kcal/mol, and Procaspase -9.0 kcal/mol. Conclusion: Evaluation of the docking binding affinity value can be concluded that the Irinotecan compound has anticancer activity through an inhibitory mechanism of Procaspase 7.

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