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Abstract

ANTICANCER ACTIVITY OF CHEBULIC ACID BY MOLECULAR DOCKING METHOD

Danni Ramdhani* and Sri Agung Fitri Kusuma

Abstract

Objective: Chebulic acid, a phenolcarboxylic acid compound isolated from Terminalia chebula, has potent anti-oxidant and anticancer activity, which breaks the cross-links of proteins induced by advanced glycation end-products (AGEs) and inhibits the formation of AGEs. Molecular docking of Chebulic acid compounds against 3 specific receptors: Procaspase 7, Protein Kinase B, and Vascular Endothelial Growth Factor Reseptor-2 (VEGFR2) aims to determine the mechanism of activity as an anticancer. These receptors were known to affect the growth and physiology of cancer. The value of the comparison between the interaction of chebulic acid with the native ligand receptor that binds to each receptor in the binding pocket becomes an evaluation of scoring docking and the bond formed between the ligand and the receptor. Materials and Methods: The molecular docking process consists of preparation ligands and target receptors using software Pyrx, MgTool, Discovery Studio. The docking process was carried out using AutoDock Vina software and Discovery Studio Visualizer. The docking evaluation was done by comparing the binding affinity score between the native receptor ligands and chebulix acid. Results. The evaluation of the docking score of the chebulic acid compound were -7.5 kcal/mol for procaspase 7; -6.0 kcal/mol for PKB; and -6.7 kcal/mol for the VEGFR2 receptor. Conclusion: The binding affinity value in the docking simulation of chebulic acid compound concluded that the activity as an anticancer was very dominant in the Procaspase 7 receptor inhibition mechanism.

Keywords: Molecular docking, chebulic acid, anticancer, binding affinity, VEGFR2, procaspase 7, protein kinase B.


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