Molecular docking study to reveal Morinda citrifolia fruits as a novel EGFR inhibitor for anticancer therapy

Abstract

Lung cancer is the leading cause of cancer death in the world and represents a major public health burden. Epidermal Growth factor Receptor (EGFR) as targets for hormonal cancer therapy shown to decrease cell proliferation and tumor growth. Indonesian People usually consumed Health tonic from Morinda citrifolia fruits known as Noni juice. Morinda citrifolia fruits have been known for a therapeutic benefit such as antidiabetic, anticancer and pain. This study aims to investigate molecular interaction between Morinda citrifolia fruits compound with the active site of ERb antagonist and EGFR tyrosine kinase inhibitor for lung cancer therapy. Morinda citrifolia fruit compounds were retrieved from Dr. Duke’s Phytochemical and Ethnobotanical Databases (https://phytochem.nal.usda.gov) meanwhile ligand was retrieved from PubChem and 3D protein from PDB. The first step was ligand and receptor preparation before docking process using VegaZZ. Molecular docking process was calculated using Autodock Vina in PyRx v.0.8. The Result of this study reveals 12 major compounds of Morinda citrifolia fruits Anthraquinone, Benzo acid, Beta carotene, Eugenol, Limonene, Quercetin, Rutin, Scopoletin. Based on the molecular binding analysis, Quercetin are best docking complex with EGFR. The result showed that Quercetin is the best antagonist for EGFR indicated by the highest affinity (-8.6 Kcal/mol). It can be concluded that Quercetin in Morinda citrifolia is main compound in noni fruits that act as anticancer agent.