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

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).
Keywords: In Silico, Mangifera indica, Epidermal Growth Factor Receptor, Root Mean Square
Deviation