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Book Cover

Title Computational approaches to nuclear receptors / edited by Pietro Cozzini, Glen E. Kellogg
Published Cambridge, U.K. : Royal Society of Chemistry, 2012


Description 1 online resource (xiii, 176 pages) : illustrations
Series RSC drug discovery series, 2041-3203 ; no. 30
RSC drug discovery series ; 30.
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
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
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
Summary "Nuclear receptors (NR) are ligand-induced activated transcription factors that are involved in numerous biological processes. Since the 1990's when the first structures were determined by means of X ray diffraction, the number of NR structures has increased considerably. Moreover several 'omics' projects (genomics, pharmcogenomics and proteomics) have opened up great opportunities for the discovery of new targets, the characterization of abnormal protein patterns, the selection of "tailored" drugs and the evaluation of drug efficacy even with a lack of structural data. Furthermore, structure-based drug design, computational methods for in silico screening and nanobiotechnology- based tools are simplifying this time-consuming and money-intensive research of lead compounds and, possibly, new drugs. Biological interactions such as those that occur between a protein and ligand are concerted events where flexible molecules interact. Thus understanding flexibility of large molecules or biological complexes is of primary importance to help define the right model to approximate the reality for drug discovery, virtual screening, food safety analysis, etc. NRs are known as flexible targets, with many structural similarities, in particular for their Ligand Binding Domain: these similarities could be assumed to share behavioural qualities that belong to this class of compounds. Thus to supply a possible, complete and exhaustive answer to questions about the behaviour of NRs, their interactions with new potential drugs, endocrine disruptors such as animal and human food toxins, food additives or industry residuals, it is mandatory to approach the problem from a different point of view: a molecular modelling approach, steered synthesis, and in vitro and in vivo tests, etc. The aim of this book is to provide a state of the art review on investigations into Nuclear Receptors."-- Provided by publisher
Bibliography Includes bibliographical references and index
Notes Print version record
Subject Nuclear receptors (Biochemistry)
Nuclear receptors (Biochemistry) -- Data processing
Mathematical models.
Transcription factors.
DNA-binding proteins.
Computer systems.
Biological models.
Computing Methodologies
Models, Theoretical
Transcription Factors
DNA-Binding Proteins
Investigative Techniques
Computer Systems
Information Science
Amino Acids, Peptides, and Proteins
Analytical, Diagnostic and Therapeutic Techniques and Equipment
Chemicals and Drugs
Computers, Molecular
Models, Biological
Receptors, Cytoplasmic and Nuclear
mathematical models.
SCIENCE -- Life Sciences -- Molecular Biology.
Transcription factors
Mathematical models
DNA-binding proteins
Computer systems
Biological models
Nuclear receptors (Biochemistry)
Form Electronic book
Author Cozzini, Pietro.
Kellogg, Glen E.
ISBN 9781849735353