title: A possible strategy against head and neck cancer: in silico investigation of three-in-one inhibitors.
abstract: Overexpression of epidermal growth factor receptor (EGFR), Her2, and uroporphyrinogen decarboxylase (UROD) occurs in a variety of malignant tumor tissues. UROD has potential to modulate tumor response of radiotherapy for head and neck cancer, and EGFR and Her2 are common drug targets for the treatment of head and neck cancer. This study attempts to find a possible lead compound backbone from TCM Database@Taiwan ( http://tcm.cmu.edu.tw/ ) for EGFR, Her2, and UROD proteins against head and neck cancer using computational techniques. Possible traditional Chinese medicine (TCM) lead compounds had potential binding affinities with EGFR, Her2, and UROD proteins. The candidates formed stable interactions with residues Arg803, Thr854 in EGFR, residues Thr862, Asp863 in Her2 protein, and residues Arg37, Arg41 in UROD protein, which are key residues in the binding or catalytic domain of EGFR, Her2, and UROD proteins. Thus, the TCM candidates indicated a possible molecule backbone for evolving potential inhibitors for three drug target proteins against head and neck cancer.
authors.affiliation: a Laboratory of Computational and Systems Biology , China Medical University , Taichung , 40402 , Taiwan .
authors.forename: Yung-An
authors.initials: YA
authors.lastname: Tsou
authors.forename: Kuan-Chung
authors.initials: KC
authors.lastname: Chen
authors.forename: Su-Sen
authors.initials: SS
authors.lastname: Chang
authors.forename: Yeong-Ray
authors.initials: YR
authors.lastname: Wen
authors.forename: Calvin Yu-Chian
authors.initials: CY
authors.lastname: Chen
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000378:metabolism / Q000627:therapeutic use; D003198:Computer Simulation; D016208:Databases, Factual; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000378:metabolism / Q000627:therapeutic use*; D066246:ErbB Receptors / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D006258:Head and Neck Neoplasms / Q000378:metabolism / Q000517:prevention & control*; D006801:Humans; D008516:Medicine, Chinese Traditional / Q000379:methods; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D011485:Protein Binding; D017434:Protein Structure, Tertiary; D018719:Erb-b2 Receptor Tyrosine Kinases / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D013624:Taiwan; D014575:Uroporphyrinogen Decarboxylase / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism
chemical_list: D000970:Antineoplastic Agents; D004791:Enzyme Inhibitors; D066246:ErbB Receptors; D018719:Erb-b2 Receptor Tyrosine Kinases; D014575:Uroporphyrinogen Decarboxylase