Selection of Luteolin as a potential antagonist from molecular docking analysis of EGFR mutant

The life-threatening sides effect of the current EGFR mutant inhibitors (drugs) such as the eruption of rash which can be seen on the face, chest, back and even the trunk, diarrhea, nausea, vomiting, anorexia and stomatitis, necessitates the discovery of new potent and safe compounds as a chemo-therapeutic measure against lung cancer. Approximately about 10% of patients with Non-small cell lung cancer (NSCLC) in the US and about 35% in East Asia have tumor associated EGFR. These mutations occur within EGFR exon 18-21, which encodes a portion of the EGFR kinase domain and enables researchers to identify compounds that only recognizes and binds to the cancer cells. Thus, mutations in EGFR play a role as both biomarkers and rational targets for targeted therapy. In view of this, we out-source for the best-in-class inhibitor for this druggable target via computational tools. The purpose of this study was to analyze the inhibitory potential of luteolin by computational docking studies. For this, three (3) flavone chemical compounds (phytochemicals) retrieved from literatures were screened for their inhibitory effects on the epidermal growth factor receptor (EGFR). Luteolin was the lead compound with a binding energy of -7.7 kcal/mol. Computational docking analysis was performed using PyRx, AutoDock Vina option based on scoring functions and the target was validated so as to ensure that the right target and appropriate docking protocol was used for this analysis.