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



George Oche Ambrose1,6, Olanrewaju John Afees2, Nwufoh Chika Nwamaka3, Nzikahyel Simon4,
Adebo Adeola Oluwaseun2, Tosin Soyinka5, Alakanse Suleiman Oluwaseun6, Seyi Bankole7



1Centre for Bio computing and Drug Development, Adekunle Ajasin University, Ondo State;

2Anatomy Department, University of Ilorin, Ilorin, Kwara State;

3Faculty of Pharmaceutical Sciences Nnamdi Azikiwe University Agulu, Anambra State;

4Chemistry Department, University of Uyo, Uyo, Akwa-Ibom State;

5Chemical Pathology, Olabisi Onabanjo Teaching Hospital, Ogun State;
6Biochemistry Department, University of Ilorin, Ilorin, Kwara State;

7Babcock University Teaching Hospital, Ilesan, Ogun State;




Article Type




Received April 23, 2018; Revised May 5, 2018; Accepted May 5, 2018; Published May 31, 2018



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 1821, 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.



EGFR mutant inhibitors, luteolin, docking



Ambrose et al. Bioinformation 14(5): 241-247 (2018)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.