Molecular Docking Study of Anthocyanidin Compounds Against Epidermal Growth Factor Receptor (EGFR) as Anti-Lung Cancer

Abstract

It is presumed that antiproliferative activity of anthocyanidin has interaction with Epidermal Growth Factor Receptor (EGFR) which has effect on lung cancer cell growth. This study aimed to observe the interaction between anthocyanidin and EGFR and to find out prediction, absorption, distribution activities as well as anthocyanidin toxicity compared to Gefitinib, an EGFR inhibitor. All test compounds were optimized with Autodock Tools®, then molecular docking simulations and predictions of absorption, distribution and toxicity were carried out. Malvidin was stated to meet the Lipinski's Rule of Five, indicating good bioavailability. Result of molecular docking simulation showed that malvidin had better affinity against EGFR than Gefitinib. Molecular docking visualization result showed that malvidin had interaction with amino acid residue such as Met793, Gln791, Leu718, Thr854, Asp855 and Lys745. Absorption and distribution predictions included percentage scores of Human Intestinal Absorption (HIA), human colon adenocarcinoma (Caco-2), and Plasma Protein Binding. Toxicity test revealed that malvidin was mutagenic compound but not carcinogenic one. The findings indicated that malvidin was potential to be an anti lung cancer candidate through EGFR inhibition.Keywords: Antiproliferative, Anthocyanidin, Epidermal Growth Factor Receptor, Molecular Docking

Potential of Hanjeli (Coix lacryma-jobi) essential oil in preventing SARS-CoV-2 infection via blocking the Angiotensin Converting Enzyme 2 (ACE2) receptor

“…The binding site areas of the receptor protein involved amino acid residues that played an important role in binding to the ligand. The interactions that could be observed were hydrogen bonds, hydrophobic interactions and electrostatic interaction; Moreover, the bond distance that occurs is also observed (Prasetiawati et al 2021). The visualization results showing that the test ligands with amino acid residues and hydrogen bonds that are close to natural ligands showed a similar type of interaction.…”

“…The test compound that has a lower affinity value than the comparison compound is predicted to have a more stable binding ability than the comparison compound (Suhadi et al 2019). In addition, the interaction of amino acid residues determines whether the compound has the same biological activity as the comparison or native ligand (Prasetiawati et al 2021).…”

“…The visualization results showing that the test ligands with amino acid residues and hydrogen bonds that are close to natural ligands showed a similar type of interaction. In this case, they illustrated the similarity of their activities (Prasetiawati et al 2021). The visualization results of the binding among the native ligand, the test ligand, and the comparison ligand (remdesivir) with the ACE2 PDBid : 1R42 receptor were shown in Figure 4.…”

“…1,5,7,10-tetraaza-phenanthren-9-one -6.4 -6.4 -6.4 -6.4 be due to the stability and strength of the non-covalent interaction between the compound and the receptor. Thus, it can be said that the test compound in the binding site area interacted more easily than the comparison compound and native ligand (Prasetiawati et al 2021). From this, it showed that the hanjeli essential oil compound was the most potential test compound as an ACE2 receptor inhibitor (GDP id: 1R42) which was indicated by the lowest binding affinity value compared to other compounds.…”

“…This value affects the stability of the interaction between the ligand and the receptor in the binding site region. The smaller the binding affinity value is, the higher the affinity is between the receptor and the ligand otherwise, the greater the binding affinity value is, the lower the affinity is between the receptor and the ligand (Prasetiawati et al 2021). The following was be Table 7 showing the binding affinity values of the test compounds, comparisons and native ligands.…”