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Targeting the Epidermal Growth Factor Receptor: Exploring the Potential of Novel Inhibitor N-(3-Ethynylphenyl)-6, 7-bis (2-methoxyethoxy) Quinolin- 4-Amine Using Docking and Molecular Dynamics Simulation

[ Vol. 19 , Issue. 9 ]

Author(s):

Shipra Gupta, Gauri Misra, Mohan Chandra Pant and Prahlad Kishore Seth   Pages 955 - 968 ( 14 )

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.

Keywords:

Epidermal growth factor receptor protein, chemical fingerprint, apoptosis, molecular docking, molecular interactions, structural interaction fingerprinting, catalytic domain, activation loop

Affiliation:

Bioinformatics Centre, Biotech Park, Sector-G Jankipuram, Lucknow-226021, Uttar Pradesh, India.



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