Utilizing the Pyrx Program to Conduct <i>in Silico</i> Screening of Polyphenol Compounds as Potential Inhibitors of the Epidermal Growth Factor Receptor (EGFR) in Mango Plants (<i>Mangifera Indica</i>)

Abstract

Mango (Mangifera indica) is a tropical plant from Asia with the potential to cure diseases including colorectal cancer. The  research aimed to determine the amount of free energy (ΔG) from the polyphenol compounds of mango plants on  Epidermal Growth Factor Receptor (EGFR) in silico using PyRx program with molecular docking method. The receptor  used was downloaded from the Protein Data Bank (PDB) database with 1YY9 codes and the ligands used were downloaded from the KNApSAcK database. The validation of the docking method showed the RMSD value of 1.645 Å in  the Alpha-Mannose; 1.381 Å in Beta-D-Mannose; 1.605 Å at 2- (Aetylamino)-2-Deoxy-A-D-Glucopyronose; and 1.334 Å in  N-Acetyl-D-Glucosamine. As the standard, Cetuximab was used as a therapy for colorectal cancer. The polyphenol  compounds in mango plants showed bond-free energy (ΔG) with a range of values between -8.5 kcal/mol to -6.0 kcal/mol, and the best value was Aurasperone D (-8.5 kcal/mol). Compared to Cetuximab (-6.4 kcal/mol), the value of  bond-free energy (ΔG) of Aurasperoune compounds was smaller with quite a farther range of values -2.5 kcal/mol.  Polyphenolic compounds discovered in Mango plants displayed potential as inhibitors for the Epidermal Growth Factor  Receptor (EGFR).