Authors: Gupta, Shipra; Misra, Gauri; Chandra Pant, Mohan; Kishore Seth, Prahlad

Source: Protein and Peptide Letters, Volume 19, Number 9, September 2012 , pp. 955-968(14)

Publisher: Bentham Science Publishers

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

Document Type: Research article

DOI: http://dx.doi.org/10.2174/092986612802084456

Publication date: 2012-09-01

More about this publication?

• Protein & Peptide Letters publishes short papers in all important aspects of protein and peptide research, including structural studies, recombinant expression, function, synthesis, enzymology, immunology, molecular modeling, drug design etc. Manuscripts must have a significant element of novelty, timeliness and urgency that merit rapid publication. Reports of crystallisation, and preliminary structure determinations of biologically important proteins are acceptable. Purely theoretical papers are also acceptable provided they provide new insight into the principles of protein/peptide structure and function.

Related content

• In this: publication
• By this: publisher
• In this Subject: Anatomy & Physiology
• By this author: Gupta, Shipra ;  Misra, Gauri ;  Chandra Pant, Mohan ;  Kishore Seth, Prahlad

Website © Publishing Technology. Article copyright remains with the publisher, society or author(s) as specified within the article.

• Terms and conditions
• Privacy policy
• Information for advertisers