title: Inflammatory pathway network-based drug repositioning and molecular phenomics.
abstract: Inflammation is a protective biological response to body/tissue damage that involves immune cells, blood vessels and molecular mediators. In this work, we constructed the pathway network of inflammation, including 11 sub-pathways of inflammatory factors. Pathway-based network efficiency and network flux were adopted to evaluate drug efficacy. By using approved and experimentally validated anti-inflammatory drugs as training sets, a predictive model was built to screen potential anti-inflammatory drugs from approved drugs in DrugBank. This drug repositioning approach would bring a fast and cheap way to find new indications for approved drugs. Moreover, molecular phenomics profiles of the expression of inflammatory factors will provide new insight into the drug mechanism of action.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Lab of Rare Earth Material Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China. lirongc@pku.edu.cn xiaojxu@pku.edu.cn.
authors.forename: Jiangyong
authors.initials: J
authors.lastname: Gu
authors.affiliation: Department of Molecular Medicine and Pathology, School of Medical Sciences, University of Auckland, Auckland 1023, New Zealand. c.hall@auckland.ac.nz.
authors.forename: Philip S
authors.initials: PS
authors.lastname: Crosier
authors.affiliation: Department of Molecular Medicine and Pathology, School of Medical Sciences, University of Auckland, Auckland 1023, New Zealand. c.hall@auckland.ac.nz.
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Hall
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Lab of Rare Earth Material Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China. lirongc@pku.edu.cn xiaojxu@pku.edu.cn.
authors.forename: Lirong
authors.initials: L
authors.lastname: Chen
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Lab of Rare Earth Material Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China. lirongc@pku.edu.cn xiaojxu@pku.edu.cn.
authors.forename: Xiaojie
authors.initials: X
authors.lastname: Xu
mesh_terms: D000465:Algorithms; D000818:Animals; D000893:Anti-Inflammatory Agents / Q000737:chemistry* / Q000494:pharmacology*; D015415:Biomarkers; D016000:Cluster Analysis; D055808:Drug Discovery / Q000379:methods; D058492:Drug Repositioning; D006801:Humans; D007249:Inflammation / Q000276:immunology / Q000378:metabolism*; D007928:Lethal Dose 50; D008024:Ligands; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D009504:Neutrophils / Q000187:drug effects / Q000276:immunology / Q000378:metabolism; D011485:Protein Binding; D060066:Protein Interaction Maps; D015398:Signal Transduction / Q000187:drug effects*; D015027:Zebrafish
chemical_list: D000893:Anti-Inflammatory Agents; D015415:Biomarkers; D008024:Ligands