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
Protein & Peptide Letters
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
Volume: 19 Issue: 9
Author(s): Shipra Gupta, Gauri Misra, Mohan Chandra Pant and Prahlad Kishore Seth
Affiliation:
Keywords: Epidermal growth factor receptor protein, chemical fingerprint, apoptosis, molecular docking, molecular interactions, structural interaction fingerprinting, catalytic domain, activation loop
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.
Export Options
About this article
Cite this article as:
Gupta Shipra, Misra Gauri, Chandra Pant Mohan and Kishore Seth Prahlad, 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, Protein & Peptide Letters 2012; 19 (9) . https://dx.doi.org/10.2174/092986612802084456
DOI https://dx.doi.org/10.2174/092986612802084456 |
Print ISSN 0929-8665 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5305 |
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
Related Articles
-
Looking Beyond Inhibition of VEGF/mTOR: Emerging Targets for Renal Cell Carcinoma Drug Development
Current Clinical Pharmacology Regulation of the PI3K-Akt Network: Current Status and a Promise for the Treatment of Human Diseases
Current Signal Transduction Therapy Metal Oxide Nanomaterials in Nanomedicine: Applications in Photodynamic Therapy and Potential Toxicity
Current Topics in Medicinal Chemistry Natural compound-derived epigenetic regulators targeting epigenetic readers, writers and erasers
Current Topics in Medicinal Chemistry Melatonin Induces Apoptosis and Inhibits the Proliferation of Cancer Cells via Reactive Oxygen Species-mediated MAPK and mTOR Pathways
Clinical Cancer Drugs Inhibition of Cyclin-Dependent Kinases - A Review of the Recent Patent Literature
Recent Patents on Anti-Cancer Drug Discovery Is Small Really Beautiful? Nanosensors and Low Abundance Biomarkers for Personalized Medicine
Current Pharmacogenomics and Personalized Medicine Epigallocatechin-3-Gallate Prevents Autoimmune-Associated Down- Regulation of p21 in Salivary Gland Cells Through a p53-Independent Pathway
Inflammation & Allergy - Drug Targets (Discontinued) Targeted Multimodal Liposomes for Nano-delivery and Imaging: An Avenger for Drug Resistance and Cancer
Current Gene Therapy CD26/Dipeptidyl Peptidase IV as a Novel Therapeutic Target for Cancer and Immune Disorders
Mini-Reviews in Medicinal Chemistry Anti-Tumor Activity of Non-Nucleosidic Reverse Transcriptase Inhibitors
Current Pharmaceutical Design Polyphenols: Skin Photoprotection and Inhibition of Photocarcinogenesis
Mini-Reviews in Medicinal Chemistry The Development of MetAP-2 Inhibitors in Cancer Treatment
Current Medicinal Chemistry Small Molecules Modulating Biogenesis or Processing of microRNAs with Therapeutic Potentials
Current Medicinal Chemistry Evaluation of Dendrimer Safety and Efficacy through Cell Line Studies
Current Drug Targets Selective Estrogen Receptor Modulators (SERMs) Synergize with Cisplatin, Induce Apoptosis and Suppress Cellular Migration and Colony Formation of Lung Cancer Cells
Anti-Cancer Agents in Medicinal Chemistry Targeting Schistosome Histone Modifying Enzymes for Drug Development
Current Pharmaceutical Design Cancer-associated Autoantibodies as Biomarkers for Early Detection and Prognosis is Cancer: An Update
Current Cancer Therapy Reviews Exploiting Cyclooxygenase-(in)Dependent Properties of COX-2 Inhibitors for Malignant Glioma Therapy
Anti-Cancer Agents in Medicinal Chemistry Molecular Mechanisms and Therapeutic Application of NSAIDs and Derived Compounds in Alzheimers Disease
Current Alzheimer Research