Abstract

ANTICANCER MECHANISM OF EPIRUCIBIN BY MOLECULAR DOCKING METHOD

Danni Ramdhani* and Resmi Mustarichie

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Abstract

Objective: Epirubicin is derived from Streptomyces peucetius which is used in the clinical treatment of breast, liver, gastric, and non-small cell lung cancer. The aims of this study is to learn more about the molecular mechanisms underlying anticancer efficacy by docking different receptors, including protein kinase B, vascular endothelial growth factor receptor-2 (VEGFR2), and procaspase 7. Materials and Methods: Pyrx, Avogadro, and AutoDock Vina were used in the computational chemistry approach to perform molecular docking, and the Discovery Studio Visualizer was used to depict the outcomes in 2D interaction. The characteristics of the binding affinity score and the kind of bond created between the target receptor and the ligand chemical served as the basis for the evaluation of the docking process. Results: The binding affinity between the ligand and the receptor was obtained for Epirubicin for PKB -7.2 kcal/mol, VEGFR2 -8.4 kcal/mol, and Procaspase –7.9 kcal/mol. Conclusion: Epirubicin has a dominant cancer inhibition mechanism for all three receptors compared to the native ligand.

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