title: 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.
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.
authors.affiliation: Bioinformatics Centre, Biotech Park, Sector-G Jankipuram, Lucknow-226021, Uttar Pradesh, India. shiprabioinfo@gmail.com
authors.forename: Shipra
authors.initials: S
authors.lastname: Gupta
authors.forename: Gauri
authors.initials: G
authors.lastname: Misra
authors.forename: Mohan
authors.initials: M
authors.lastname: Chandra Pant
authors.forename: Prahlad
authors.initials: P
authors.lastname: Kishore Seth
mesh_terms: D000634:Aminoquinolines / Q000737:chemistry / Q000494:pharmacology*; D000814:Aniline Compounds / Q000737:chemistry / Q000494:pharmacology*; D002294:Carcinoma, Squamous Cell / Q000188:drug therapy / Q000378:metabolism; D020134:Catalytic Domain / Q000187:drug effects; D045744:Cell Line, Tumor; D066246:ErbB Receptors / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D006258:Head and Neck Neoplasms / Q000188:drug therapy / Q000378:metabolism; D006801:Humans; D056004:Molecular Dynamics Simulation; D000077195:Squamous Cell Carcinoma of Head and Neck
chemical_list: D000634:Aminoquinolines; D000814:Aniline Compounds; C584319:N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine; D066246:ErbB Receptors