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Updated: Feb 13, 2026
Studying the Stoichiometry of Epidermal Growth Factor Receptor in Intact Cells using Correlative Microscopy
Published on: September 11, 2015
In silico identification of potent small molecule inhibitors targeting epidermal growth factor receptor 1
Zheng Shi1, Jie Chen2, Xiaolan Guo1
1School of Medicine, Sichuan Industrial Institute of Antibiotics, Chengdu University, Chengdu, China.
Background:
The receptor tyrosine kinase of the epidermal growth factor receptor (EGFR, ErbB) family played an important role in multisignaling pathways, which controlled numerous biological activities including proliferation, differentiation, apoptosis, etc. EGFR abnormalities have been associated with a variety of human tumors, which was a well-characterized target for cancer treatment. It was known to all that drug repositioning has been considered as a useful tool to accelerate the process of drug development.
Materials And Methods:
Herein, a total of 1408 small molecule drugs approved by the Food and Drug Administration (FDA) were employed to identify potential EGFR inhibitors by a series of bioinformatics approaches, including virtual screening and molecular dynamics (MD) simulations.
Results:
According to the docking score, five small molecules were chosed for further MD simulations. Following the 5 ns MD simulations, ZINC03830276 (Benzonatate) were finally recognized as "new use" of FDA-approved EGFR-targeting drug.
Conclusions:
Our findings suggested that the small molecule ZINC03830276 (Benzonatate) could be a promising EGFR inhibitor candidate and may also provide new ideas for designing more potent EGFR inhibitors for the future study.
Insights
This study identified Benzonatate (ZINC03830276) as a potential new EGFR inhibitor using bioinformatics. This drug repositioning approach accelerates the discovery of novel cancer therapeutics targeting the epidermal growth factor receptor.
Area of Science:
- Oncology
- Pharmacology
- Computational Biology
Background:
- Epidermal growth factor receptor (EGFR) is crucial in cell signaling and implicated in various cancers.
- EGFR is a well-established therapeutic target for cancer treatment.
- Drug repositioning offers an efficient strategy for developing new drug candidates.
Purpose of the Study:
- To identify novel FDA-approved drugs with potential EGFR inhibitory activity.
- To explore the utility of drug repositioning for discovering new cancer therapies.
Main Methods:
- Utilized virtual screening and molecular dynamics (MD) simulations on 1408 FDA-approved small molecule drugs.
- Performed docking scores and 5 ns MD simulations to evaluate drug candidates.
Main Results:
- Identified five small molecules for further MD simulations based on docking scores.
- Benzonatate (ZINC03830276) was identified as a potential EGFR inhibitor through MD simulations.
Conclusions:
- Benzonatate (ZINC03830276) shows promise as a novel EGFR inhibitor.
- This finding provides a new avenue for developing more effective EGFR-targeting cancer drugs.
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