title: Identification of PPARγ Agonists from Natural Sources Using Different In Silico Approaches.
abstract: Peroxisome proliferator-activated receptor γ plays an important role in lipid and glucose homeostasis and is the target of many drug discovery investigations because of its role in diseases such as type 2 diabetes. Activation of peroxisome proliferator-activated receptor γ by agonists leads to a conformational change in the ligand-binding domain altering the transcription of several target genes involved in glucose and lipid metabolism, resulting in, for example, facilitation of glucose and lipid uptake and amelioration of insulin resistance, and other effects that are important in the treatment of type 2 diabetes. Peroxisome proliferator-activated receptor γ partial agonists are compounds with diminished agonist efficacy compared to full agonists; however, they maintain the antidiabetic effect of full agonists but do not induce the same magnitude of side effects. This mini-review gives a short introduction to in silico screening methods and recent research advances using computational approaches to identify peroxisome proliferator-activated receptor γ agonists, especially partial agonists, from natural sources and how these ligands bind to the peroxisome proliferator-activated receptor γ in order to better understand their biological effects.
authors.affiliation: Department of Chemical Engineering, Biotechnology and Environmental Technology, University of Southern Denmark, Odense, Denmark.
authors.forename: Rime B
authors.initials: RB
authors.lastname: El-Houri
authors.affiliation: Computer-Aided Drug Design, Institute of Pharmacy, Medicinal and Pharmaceutical Chemistry, Freie Universität Berlin, Berlin, Germany.
authors.forename: Jérémie
authors.initials: J
authors.lastname: Mortier
authors.affiliation: Computer-Aided Drug Design, Institute of Pharmacy, Medicinal and Pharmaceutical Chemistry, Freie Universität Berlin, Berlin, Germany.
authors.forename: Manuela S
authors.initials: MS
authors.lastname: Murgueitio
authors.affiliation: Computer-Aided Drug Design, Institute of Pharmacy, Medicinal and Pharmaceutical Chemistry, Freie Universität Berlin, Berlin, Germany.
authors.forename: Gerhard
authors.initials: G
authors.lastname: Wolber
authors.affiliation: Department of Chemical Engineering, Biotechnology and Environmental Technology, University of Southern Denmark, Odense, Denmark.
authors.forename: Lars P
authors.initials: LP
authors.lastname: Christensen
mesh_terms: D001688:Biological Products / Q000737:chemistry*; D003198:Computer Simulation; D017076:Computer-Aided Design; D015195:Drug Design; D008958:Models, Molecular; D047495:PPAR gamma / Q000819:agonists*
chemical_list: D001688:Biological Products; D047495:PPAR gamma