Related Experiment Video
Updated: May 23, 2026
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Targeting the epidermal growth factor receptor: exploring the potential of novel inhibitor N-(3-ethynylphenyl)-6,
Shipra Gupta1, Gauri Misra, Mohan Chandra Pant
1Bioinformatics Centre, Biotech Park, Sector-G Jankipuram, Lucknow-226021, Uttar Pradesh, India. shiprabioinfo@gmail.com
Abstract:
Head and neck squamous cell carcinoma (HNSCC) is a major cause of cancer related death. The epidermal growth factor receptor (EGFR) pathway is over expressed in HNSCC. EGFR regulates the HNSCC by inducing signalling events responsible for regulating key tumorigenic processes such as proliferation, inhibition of apoptosis, cell adhesion/ motility, growth and survival. Present study evaluates the potential of N-(3-Ethynylphenyl)-6, 7-bis (2-methoxyethoxy) quinolin-4-amine as a new inhibitor for EGFR. We have explored the binding and inhibitory potential of the compound using molecular docking, structural interactions fingerprinting and molecular dynamics studies. The inhibitor exhibits extensive interactions with the EGFR catalytic site in the form of hydrogen bonds, pi-pi bond and salt bridges. It shows high specificity and binding affinity towards the protein. The compound can further be explored for its potential to serve in the diagnosis and treatment of HNSCC. The quantitative prediction provides a scope for future experimental testing, facilitating the understanding of the crosstalks between signalling pathways.
Insights
A novel compound, N-(3-Ethynylphenyl)-6, 7-bis(2-methoxyethoxy)quinolin-4-amine, shows promise as an epidermal growth factor receptor (EGFR) inhibitor for head and neck squamous cell carcinoma (HNSCC). This research highlights its potential for future HNSCC diagnosis and treatment.
Area of Science:
- Oncology
- Molecular Biology
- Drug Discovery
Background:
- Head and neck squamous cell carcinoma (HNSCC) is a significant cause of cancer mortality.
- Overexpression of the epidermal growth factor receptor (EGFR) pathway is implicated in HNSCC progression.
- EGFR signaling drives key tumorigenic processes including proliferation and survival.
Purpose of the Study:
- To evaluate N-(3-Ethynylphenyl)-6, 7-bis(2-methoxyethoxy)quinolin-4-amine as a novel EGFR inhibitor.
- To explore the binding and inhibitory potential of this compound against EGFR.
Main Methods:
- Molecular docking simulations were employed to assess binding.
- Structural interaction fingerprinting was used to analyze interactions.
- Molecular dynamics studies were conducted to evaluate stability and interactions.
Main Results:
- The compound demonstrated extensive interactions within the EGFR catalytic site, including hydrogen bonds, pi-pi bonds, and salt bridges.
- High specificity and binding affinity towards EGFR were observed.
- The inhibitor showed significant potential for targeting the EGFR pathway in HNSCC.
Conclusions:
- N-(3-Ethynylphenyl)-6, 7-bis(2-methoxyethoxy)quinolin-4-amine is a promising candidate for EGFR inhibition in HNSCC.
- Further experimental validation is warranted to explore its therapeutic and diagnostic potential.
- This study contributes to understanding signaling pathway crosstalk in HNSCC treatment.
