Computational approaches to nuclear receptors /
Nuclear receptors (NR) are ligand-induced activated transcription factors that are involved in numerous biological processes. Since the 1990s when the first structures were determined by means of X ray diffraction, the number of NR structures has increased considerably. Moreover several omics projec...
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| Other Authors: | , |
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| Format: | Book |
| Language: | English |
| Published: |
Cambridge, U.K. :
Royal Society of Chemistry,
2012
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| Series: | RSC drug discovery series ;
30 |
| Subjects: | |
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Table of Contents:
- Chapter 1 Nuclear Receptors: Connecting Human Health to the Environment; 1.1 Introducing Nuclear Receptors; 1.2 Linking the Environment to the Human Organism:Nuclear Receptors as Mediators of the Action ofEndocrine-active Compounds (EACs); 1.3 How Nuclear Receptors Work; 1.4 Environmental Chemicals and Adverse Effects onHuman Health; 1.5 Reproductive Diseases and Fertility; 1.6 Obesity and Obesogens; 1.7 Conclusion; References; Chapter 2 The Experimental 3D Structure of Nuclear Receptors. AStarting Point for Computational Investigations?; 2.1 Introduction; 2.2 Flexible Proteins
- 2.3 Nuclear Receptors2.4 Issues for Structure-based Drug Design in NuclearReceptors; References; Chapter 3 Protein Structure Analysis with Constraint Programming; 3.1 Introduction; 3.2 A Constraint Programming Primer; 3.3 Constraint Programming-based Applications; 3.4 Conclusion and Future Directions; Acknowledgements; References; Chapter 4 Molecular Dynamics: a Tool to Understand Nuclear Receptors; 4.1 Nuclear Receptors: Overview of the Ligand BindingDomain; 4.2 Molecular Dynamics and Protein Flexibility; 4.3 Ligand Binding to Nuclear Receptors; 4.4 Final Remarks; Acknowledgements
- 8.4 Spatio-temporal Assessment of the Estrogenic Effectsof Natural and Synthetic Compounds8.5 Conclusion; Acknowledgements; References; Chapter 9 From Computational Simulations on Nuclear Receptors toChemosensors for Food Safety; 9.1 Cyclodextrins: an Overview; 9.2 Cyclodextrins as Chemosensors: Recognition Based onSpectral Changes; 9.3 Cyclodextrin Derivatives: Strategies for ChemicalModification; 9.4 Cyclodextrins as Chemosensors for Food Diagnostics; 9.5 Cyclodextrin-Mycotoxin Complexation: a Case Studyin the Food Safety Field
- Chapter 7 A Nuclear G Protein-coupled Estrogen Receptor, GPER. Homology Modeling Studies Toward Its Ligand-binding ModeCharacterization7.1 G Protein Estrogen Receptor; 7.2 Homology Modeling; 7.3 G Protein Estrogen Receptor 3D Model and LigandbindingMode Study; 7.4 Discussion; References; Chapter 8 Reporter Bioluminescent Mice to Test Computational Studies; 8.1 Introduction; 8.2 Screening of Compounds Active Through the ERUsing the ERE-Luc Mouse; 8.3 Study of the Effects of Estrogenic Compounds onBrain ER Activity