1st International and 10th National Iranian Conference on Bioinformatics

Virtual Screening of EGFR Inhibitors for Cancer Treatment

Paper ID : 1406-ICB10

Authors:

Samane Samiepur *

Bioinformatic department, Zist Pardazesh institute, Isfahan, iran

Abstract:

Abstract
EGFRs are a big family of tyrosin kinase receptors involved in many cancers such as breast, lung, esophageal, head, and neck. EGFR and its family contribute to a signaling cascade regulating cancer cells’ growth, differentiation, adhesion, migration, and survival[1]. The Binding of ligands such as TGF and EGF to the extracellular domain of EGFR induces tyrosin kinase domain dimerization and initiates tumor formation. EGFR is overexpressed in some human cancers and is considered a promising target for new anticancer drugs. Erlotinib is a common inhibitor of EGFR that blocks its function by binding to the intracellular tyrosine kinase domain and restricts downstream signaling pathway leading to cancer[2].
In this project, we used virtual screening method by using molecular docking. For this purpose, we used erlotinib [3] as a query for similarity search to make a library of compounds. We filtred them by Lipinski’s role of five filters. Then, high-throughput docking software “PyRx” [4]was used for molecular docking of these compounds with EGFR. Finally, the results of docking were analyzed by “Lig Plot” software.
Results show that of the 135 compounds obtained from similarity search, the compound with pubchem CID=1040492277 has the most significant binding energy(ΔG=-12.7). This compound can be considered a potential inhibitor of EGFR that has more significant energy binding than erlotinib and can be used in further investigation.

Keywords:

Key words: cancer; EGFR; molecular docking; virtual screening; signaling pathway

Status : Paper Accepted (Poster Presentation)