Abstract

MECHANISM OF NATURAL COMPOUNDS OF STREPTOZOTOCIN AS POTENTIAL ANTICANCER AGENTS THROUGH THE MOLECULAR DOCKING METHOD

Danni Ramdhani* and Sri Agung Fitri Kusuma

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Abstract

Objective: The antibiotic streptozotocin derived from the fermentation of Streptomyces achromogenes has been shown to be effective in treating several cancers. The main goal of this research is to identify the molecular mechanism underlying Streptozotocin's anticancer activity. Three different receptors with significant anticancer functions: Procaspase7 (Pro7), Protein Kinase B (PKB), and Vascular Endothelial Growth Factor Receptor-2 (VEGFR2) were used in this computational study. Materials and Methods: The molecular docking step of the computational chemistry method was completed using Pyrx and autodock Vina, and the outcomes were displayed in 2D interfaces of the discovery studio application. The types of chemical bonds established between the target receptor and the ligand, as well as the values of the affinity for binding score, were assessed throughout the docking evaluation procedure. Results: The docking scores for Procaspase7 were -6.7 kcal/mol, -5.3 kcal/mol for VEGFR2, and -6.2 kcal/mol for PKB. Conclusion: The streptozotocin binding affinity score revealed no anticancer activity against any of the three receptor targets when compared to the native receptor ligand.

Keywords: Docking simulation, protein kinase B, VEGFR2, procaspase7, binding affinity, streptozotocin, Streptomyces achromogenes, anticancer.