Abstract

MECHANISM OF NATURAL COMPOUNDS FROM BRUCEANTIN IN INHIBITING MULTIPLE MYELOMA CANCER WITH THE MOLECULAR DOCKING METHOD

Danni Ramdhani* and Sri Agung Fitri Kusuma

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Abstract

Objective: First extracted from the Brucea antidysenterica tree, which is used to treat cancer in Ethiopia, brucantin was found to have action against mice models of B16 melanoma, colon 38, L1210, and P388 leukemia. The primary aim of this work is to determine the mechanism underlying Bruceantin's anticancer effect by using the molecular docking approach. This computational work used Protein Kinase B (PKB), Vascular Endothelial Growth Factor Receptor-2 (VEGFR2), and Procaspase7 (Pro7), three distinct receptors with important anticancer roles. Materials and Methods: Pyrx and autodock Vina were used to complete the molecular docking step of the computational chemistry technique, and the results were shown in 2D interfaces of the discovery studio program. During the docking evaluation process, the values of the affinity for binding score and the type of chemical bond formed between the target receptor and the ligand were evaluated. Results: PKB docking scores were -7.9 kcal/mol, VEGFR2 scores were -7.9 kcal/mol, and Procaspase7 docking scores were -8.4 kcal/mol. Conclusion: Compared to the native ligand-receptor, bruceantin's binding affinity score reveals dominant anticancer activity via PKB and procaspase 7.

Keywords: Molecular docking, bruceantin, Brucea antidysenterica, anticancer, binding affinity, protein kinase B, VEGFR2, procaspase7.