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  • Anticancer effects of Epigallocatechin gallate based on Molecular Interactions
  • Ghazal Rezazadeh Anbarani,1,* Bita Behboodian,2
    1. Department of Biology, Faculty of Basic Sciences, Mashhad Branch, Islamic Azad University, Mashhad, Iran
    2. Department of Animal Science, Kashmar Branch, Islamic Azad University, Kashmar, Iran


  • Introduction: Cancer is a major public health problem that is caused by abnormal growth of cells. There is no one single cause for cancer. Scientists believe that many factors produce cancer diseases. Ultraviolet, ionizing radiation, chemical carcinogens, components of tobacco smoke, alcohol, and biological carcinogens, such as viruses, and bacteria are reported factors. Most of these factors cause changes in genetics and affect the way cells work, and how they grow and divide. Removal of damaged and abnormal cells is possible through programmed cell death which is called apoptosis. Most anticancer drugs in clinical oncology are related to apoptotic signaling pathways to trigger cancer cell death. BCL-2 is a member of the BCL-2 family that inhibits apoptosis. Bcl-2 is widely believed to be an apoptosis suppressor gene. Overexpression of this protein in cancer cells may block or delay the onset of apoptosis. Therefore, inhibitors of the BCL-2 protein may have anticancer properties. In this Computational study, we investigate Molecular Interactions and anticancer effects of Epigallocatechin gallate by inhibiting BCL-2.
  • Methods: The investigation focused on the anticancer effect of Epigallocatechin gallate. Firstly, Hyperchem software was used to draw the Epigallocatechin gallate. The structure of the ligand was searched and drawn based on carbon atoms in this software. Subsequently, desired atoms were substituted for carbon atoms and energy optimization was carried out. Next, the BCL-2 protein (known for its role in inhibiting apoptosis) with a code of 4-MAN was extracted from https://www.rcsb.org/ and reviewed using Discovery software. The primary form of the protein in this software revealed its presence along with water molecules and co-crystal parts. In order to prepare the protein for analysis, unnecessary components such as water molecules and co-crystal parts were eliminated using specialized software. Autodock Vina was used for the docking of the studied ligand into the protein. Finally, all pharmacokinetic properties of Epigallocatechin gallate were thoroughly examined by utilizing the http://swissadme.ch/index.php website.
  • Results: After docking, Epigallocatechin gallate has formed two hydrogen bonds with amino acid ARG143 and one hydrogen bond with amino acid ALA146. This ligand possesses one Pi-cation connection. The binding energy level between the ligand and the protein is -7.842 kcal/mol. Investigations into pharmacokinetic features were also studied. The molecular weight of this ligand, which has the formula C22H38O11, is 478.53. There are eleven receiver hydrogen atoms and nine donor hydrogen atoms. This compound is soluble with a low rate of GI absorption, TPSA: 53.200 Ų, and lipophilicity: -2.97.
  • Conclusion: Considering the good energy level and interactions that were seen in the active site of the enzyme, it can be concluded that this ligand has inhibitory potential. However, the data is theoretical and in silico, and must be examined in clinical situations.
  • Keywords: Epigallocatechin gallate, BCL-2, Anticancer, Apoptosis, Inhibitor.