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Updated: Jul 14, 2025
Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
Published on: May 20, 2020
Insights from the molecular docking analysis of EGFR antagonists
Mohammad Azhar Kamal1, Hanadi M Baeissa2, Israa J Hakeem2
1Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Alkharj 11942, Saudi Arabia.
Abstract:
Overexpression of the epidermal growth factor receptor (EGFR) has been shown to be a critical factor in tumor development and cancer progression. Although established EGFR inhibitors have been effective in the treatment of cancer, they are associated with several side effects. As a result, there is an urgent need to develop novel EGFR inhibitors that can effectively target the receptor while causing no adverse side effects. Here, the bioactive compounds of Glycyrrhiza glabra and established EGFR inhibitors have been screened against the EGFR catalytic site. The compounds LTS0058805, LTS0114552, LTS0128805, LTS0174203, LTS0007447, and LTS0164690 exhibited binding energies to the EGFR that were comparable to those of established EGFR inhibitors. Further, these hit compounds were observed to interact with critical residues of the EGFR, suggesting their potential as inhibitors of the receptor. In addition, these hits possess good drug-like properties and merit further exploration for their potential application in cancer management.
Insights
Novel compounds from Glycyrrhiza glabra show potential as new epidermal growth factor receptor (EGFR) inhibitors. These compounds exhibit comparable binding to EGFR as existing drugs, offering a promising avenue for cancer treatment with potentially fewer side effects.
Area of Science:
- Pharmacology
- Molecular Biology
- Drug Discovery
Background:
- Epidermal growth factor receptor (EGFR) overexpression is a key driver in cancer development and progression.
- Current EGFR inhibitors are effective but cause significant side effects, necessitating new therapeutic strategies.
Purpose of the Study:
- To identify novel bioactive compounds from Glycyrrhiza glabra with potential EGFR inhibitory activity.
- To evaluate the drug-like properties and binding interactions of these compounds with the EGFR catalytic site.
Main Methods:
- In silico screening of Glycyrrhiza glabra bioactive compounds against the EGFR catalytic site.
- Comparative analysis of binding energies with established EGFR inhibitors.
- Assessment of interactions with critical EGFR residues and drug-like properties.
Main Results:
- Six compounds (LTS0058805, LTS0114552, LTS0128805, LTS0174203, LTS0007447, LTS0164690) demonstrated EGFR binding energies comparable to existing inhibitors.
- These compounds interact with critical residues within the EGFR catalytic site.
- The identified compounds possess favorable drug-like properties.
Conclusions:
- Bioactive compounds from Glycyrrhiza glabra show promise as novel EGFR inhibitors.
- These compounds warrant further investigation for their therapeutic potential in cancer management.
- The findings suggest a new direction for developing targeted cancer therapies with improved safety profiles.
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