MOLECULAR DOCKING STUDIES AND ANTICANCER ACTIVITY OF CHEBULINIC ACID
Kartik Singh Thakur*, Prabhudev S. M., H. J. Kallur and Kishore Singh C.
ABSTRACT
Chebulinic 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 Chebulinic 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 interactions of Chebulinic 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. The docking process was carried out using Auto Dock Vina software and Discovery Studio Visualizer. The docking evaluation was done by comparing the binding affinity score between the native receptor ligands and Chebulinic acid.
Keywords: Chebulinic acid, Molecular docking, binding affinity, anticancer activity.
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