Molecular Insights into the Anticancer Mechanism of Glycyrrhetinic Acid in Hepatocellular Carcinoma

Abstract

The study aimed to predict the binding affinity and interaction patterns between DNMT1, DNMT2, DNMT3A, DNMT3B, TET-1, c-Myc, TET-2, NF-kB and methionine synthase in complex with Glycyrrhetinic acid (GA) using molecular docking simulations. In this study, A crystal structure of proteins (DNA methyltransferase 1, DNA methyltransferase 2, DNA methyltransferase 3A, DNA methyltransferase 3B, NF-kB, TET-1, c-Myc, TET-2 and methionine synthetase) was downloaded from the Protein Data Bank (PDB). the Auto Dock Vina and visualization by Discovery Studio and Chimera program were utilized for molecular docking study. The docking findings are examined to determine the docking pose based on binding affinity, hydrogen bonding, and other beneficial interactions (hydrophobic bond). In addition, it is used to visualise the proteins ligand interactions and analyze the binding pose of GA. Comparing the various binding energies and torsions of the test compound and the control revealed that the test GA had a perfect docking score, and it was predicted to possess comparable anti-tumour and anticancer activity.