Abstract

HARRINGTONINE FROM CEPHALOTAXUS HARRINGTONIA: MOLECULAR DOCKING STUDIES

Danni Ramdhani*, Sri Agung Fitri Kusuma

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Abstract

Objective: It is known that harringtonine, a natural compound of the cephalotaxine alkaloid class, has anticancer effects. The major goal of this work is to identify the molecular mechanism underlying Harringtonine's anticancer effect. Three different receptors with significant anticancer effects were used in this computational study: Procaspase7 (Pro7), Protein Kinase B (PKB), and Vascular Endothelial Growth Factor Receptor-2 (VEGFR2). Materials and Methods: Autodock and Pyrx The molecular docking element of the computational chemistry technique was completed using Vina, and the outcomes were displayed in the 2D interfaces of the discovery studio program. The sorts of chemical bonds that were generated between the target receptor and the ligand as well as the scores for the affinity for binding process were assessed during docking evaluation. Results: The docking scores for PKB were -6.7 kcal/mol, VEGFR2 was -7.4 kcal/mol, and procaspase 7 was -7.4 kcal/mol. Conclusion: The harringtonine binding affinity score revealed a dominant inhibitory action of the procaspase 7 and PKB receptors in comparison to its native ligand-receptor.

Keywords: Protein kinase B, VEGFR2, Harringtonine, Cephalotaxus harringtonia, binding affinity, docking simulation, and procaspase 7.