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Abstract

ANTICANCER ACTIVITY OF BREVILIN A BY MOLECULAR DOCKING METHOD

Danni Ramdhani* and Resmi Mustarichie

ABSTRACT

Objective: Brevilin A is an active compound with a natural structure of lactone sesquiterpenes derived from the Centipeda minima plant. Brevilin A is known to have many pharmacological activities such as antibacterial, allergic, antioxidant, anti-inflammatory and also as an anticancer. This study aims to determine the anticancer activity of Brevilin A through the molecular docking method approach by using several target receptors that are responsible for anticancer activity: Vascular Endothelial Growth Factor Reseptor-2 (VEGFR2), Procaspase 7, Protein Kinase B. Materials and Methods: Docking was carried out with the initial preparation of ligands and target receptors using Pyrx, Discovery Studio software. The docking process used AutoDock Vina software and visualized 2-D interactions with the Discovery Studio Visualizer. The docking results were evaluated for the binding affinity score and the type of bond formed between the ligand and the receptor. Results: The results of the Brevilin A docking score against the VEGFR2 receptor -7.7 kcal/mol, procaspase 7 of -7.3 kcal/mol, and against PKB -6.2 kcal/mol. Conclusion: The results of the binding affinity score can be concluded that the Brevilin A compound has activity as an anticancer that is dominant in the inhibition mechanism of Procaspase 7.

Keywords: Molecular docking, brevilin A, Centipeda minima, anticancer, binding affinity, VEGFR2, procaspase 7, protein kinase B.


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