Abstract

MOLECULAR DOCKING STUDIES OF A THALICARPINE FROM THALICTRUM DASYCARPUM

Danni Ramdhani* and Sri Agung Fitri Kusuma

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Abstract

Objective: Thalicarpine, an isoquinoline alkaloids-class natural chemical, is recognized to have anticancer properties. Finding the molecular mechanism underlying thalicarpine's anticancer action is the main objective of this study. In this computational study, Procaspase7 (Pro7), Protein Kinase B (PKB), and Vascular Endothelial Growth Factor Receptor-2 (VEGFR2), three distinct receptors with important anticancer effects, were used. Materials and Methods: Pyrx and autodock Vina were used to complete the molecular docking portion of the computational chemistry approach, and the results were shown in the discovery studio application's 2D interfaces. During the docking evaluation process, the types of chemical bonds formed between the target receptor and the ligand as well as the values of the affinity for binding score were evaluated. Results: Procaspase7 had a docking score of -7.8 kcal/mol, VEGFR2 of -7.8 kcal/mol, and PKB of -5.8 kcal/mol. Conclusion: The thalicarpine binding affinity score showed a dominant inhibitory activity on the procaspase receptor compared to its native ligand receptor.

Keywords: thalicarpine, Thalictrum dasycarpum, binding affinity, docking simulation, protein kinase B, VEGFR2, and procaspase7.