Abstract

MOLECULAR DOCKING METHOD OF WORTMANNIN NATURAL COMPOUND AS A POTENTIAL ANTI-CANCER AGENT

Danni Ramdhani* and Sri Agung Fitri Kusuma

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Abstract

Objective: It has been demonstrated that the anti-fungal Wortmannin, which is derived from the Penicillium radicum, is useful in treating a number of malignancies. Finding the molecular mechanism underlying Wortmannin's anticancer action is the main objective of this study. This computational analysis included Procaspase7 (Pro7), Protein Kinase B (PKB), and Vascular Endothelial Growth Factor Receptor-2 (VEGFR2), three distinct receptors with important anticancer effects. Materials and Methods: Pyrx and autodock Vina were used to complete the molecular docking step of the computational chemistry approach, and the results were shown in the 2D interfaces of the discovery studio program. During the docking evaluation process, the types of chemical bonds formed between the target receptor and the ligand as well as the scores for the affinity for binding were evaluated. Results: Procaspase7 had a docking score of -8.1 kcal/mol, VEGFR2 of -7.9 kcal/mol, and PKB of -6.7 kcal/mol. Conclusion: Wortmannin binding affinity scores revealed dominant anticancer activity against procaspase 7 and PKB receptor targets when compared to native receptor ligands.

Keywords: molecular docking, Penicillium radicum, VEGFR2, procaspase7, binding affinity, Wortmannin, protein kinase B.