G Protein Coupled Receptors Modeling And Simulation

Author : Marta Filizola
Publisher : Springer Science & Business Media
Page : 228 pages
File Size : 49,5 Mb
Release : 2013-10-25
Category : Science
ISBN : 9789400774230

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G Protein-Coupled Receptors - Modeling and Simulation by Marta Filizola Pdf

G protein-coupled receptors (GPCRs) are heptahelical transmembrane receptors that convert extra-cellular stimuli into intra-cellular signaling, and ultimately into biological responses. Since GPCRs are natural targets for approximately 40% of all modern medicines, it is not surprising that they have been the subject of intense research. Notwithstanding the amount of data generated over the years, discovering ligands of these receptors with optimal therapeutic properties is not straightforward and has certainly been hampered for years by the lack of high-resolution structural information about these receptors. Luckily, there has been a steady increase of high-resolution crystal structures of these receptors since 2007, and this information, integrated with dynamic inferences from computational and experimental methods, holds great potential for the discovery of new, improved drugs. This book, which provides, for the first time, state-of-the-art views on modeling and simulation of GPCRs, is divided into 4 parts. In the first part, the impact of currently available GPCR crystal structures on structural modeling is discussed extensively as are critical insights from simulations in the second part of the book. The third part reports recent progress in rational ligand discovery and mathematical modeling, whereas the fourth part provides an overview of bioinformatics tools and resources that are available for GPCRs.

Author : Andrea Strasser,Hans-Joachim Wittmann
Publisher : Springer Science & Business Media
Page : 219 pages
File Size : 47,6 Mb
Release : 2012-08-13
Category : Medical
ISBN : 9789400745964

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Modelling of GPCRs by Andrea Strasser,Hans-Joachim Wittmann Pdf

G protein coupled receptors (GPCRs) comprise an important protein family, which is involved in signal transduction in the cell. Besides that a large number of drugs, available on market, address GPCRs. For an efficient and improved development of appropriate drugs, molecular modelling of GPCRs is – in order to understand the ligand-receptor interactions and functionality of GPCRs on molecular level - an important tool. The book “Modelling of GPCRs – a practical handbook” is focussed onto a practical introduction into molecular modelling of GPCRs. This book is very useful for beginners in GPCR modelling, but also addresses the advanced GPCR modeller: On the one hand, the book introduces principles of GPCR modelling, including extensive examples. On the other hand, detailed outlooks onto advanced GPCR modelling techniques are presented. Furthermore, the book includes important data, like information about crystal structures in a summarized manner or amino acid sequences, which are essential for GPCR modelling in general. Due to an increase in efficacy and data handling most modellers use LINUX as operating system. To address this, a summary of most important LINUX commands with examples is presented within the book.

Author : Anonim
Publisher : Academic Press
Page : 541 pages
File Size : 50,5 Mb
Release : 2013-01-28
Category : Science
ISBN : 9780124079441

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G Protein Coupled Receptors by Anonim Pdf

This new volume of Methods in Enzymology continues the legacy of this premier serial with quality chapters authored by leaders in the field. This volume covers G protein coupled receptors, and includes chapters on such topics as GPCR modelling, interactions with other molecules, virtual screening and GPCR activation. Continues the legacy of this premier serial with quality chapters authored by leaders in the field Covers G protein coupled receptors Contains chapters on such topics as GPCR modelling, interactions with other molecules, virtual screening and GPCR activation

Author : Jesus Giraldo,Jean-Philippe Pin
Publisher : Royal Society of Chemistry
Page : 548 pages
File Size : 47,9 Mb
Release : 2011-08-16
Category : Science
ISBN : 9781849733441

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G Protein-Coupled Receptors by Jesus Giraldo,Jean-Philippe Pin Pdf

G protein-coupled receptors (GPCRs) are the largest family of cell-surface receptors, with more than 800 members identified thus far in the human genome. They regulate the function of most cells in the body, and represent approximately 3% of the genes in the human genome. These receptors respond to a wide variety of structurally diverse ligands, ranging from small molecules, such as biogenic amines, nucleotides and ions, to lipids, peptides, proteins, and even light. Ligands (agonists and antagonists) acting on GPCRs are important in the treatment of numerous diseases, including cardiovascular and mental disorders, retinal degeneration, cancer, and AIDS. It is estimated that these receptors represent about one third of the actual identified targets of clinically used drugs. The determination of rhodopsin crystal structure and, more recently, of opsin, 1 and 2 adrenergic and A2A adenosine receptors provides both academia and industry with extremely valuable data for a better understanding of the molecular determinants of receptor function and a more reliable rationale for drug design. GPCR structure and function constitutes a hot topic. The book, which lies between the fields of chemical biology, molecular pharmacology and medicinal chemistry, is divided into three parts. The first part considers what receptor structures tell us about the mechanism of receptor activation. Part II focuses on receptor function. It discusses what the data from biophysical and mutational studies, and the analysis of the interactions of the receptor with ligands and regulator proteins, tell us about the process of signal transduction. The final part, on modelling and simulation, details new insights on the link between structure and mechanism and their implications in drug design.

Author : Anonim
Publisher : Elsevier
Page : 232 pages
File Size : 46,5 Mb
Release : 2022-11-08
Category : Science
ISBN : 9780323994323

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G Protein-Coupled Receptors - Part A by Anonim Pdf

G Protein-Coupled Receptors, Part A, Volume 193 in the Progress in Molecular Biology and Translational Science series, highlights new advances in the field. G protein-coupled receptors (GPCRs) represent the largest class of cell surface proteins with an intricate involvement of nearly every physiological process in our body. Approximately, one third of the clinically prescribed medicines target GPCRs and the quest to improve the exiting GPCR-targeting therapeutics continues. These two volumes are focused on activation, signaling and regulation of GPCRs with specific examples of receptor systems and cellular processes. Covers a broad range of topics related to GPCR activation and signaling Covers several receptor systems with an emphasis on emerging paradigms Covers different processes and model systems with a focus on GPCRs

Author : Didier Rognan
Publisher : John Wiley & Sons
Page : 300 pages
File Size : 43,6 Mb
Release : 2006-03-10
Category : Medical
ISBN : 3527312846

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Ligand Design for G Protein-coupled Receptors, Volume 30 by Didier Rognan Pdf

1. G protein-coupled receptors in the human genome -- 2. Why G protein-coupled receptors databases are needed -- 3. A novel drug screening assay for G protein-coupled receptors -- 4. Importance of GPCR dimerization for function : the case of the class C GPCRs -- 5. Molecular mechanisms of GPCR activation -- 6. Allosteric properties and regulation of G protein-coupled receptors -- 7. Chemogenomics approaches to ligand design -- 8. Strategies for the design of pGPCR-targeted libraries -- 9. Ligand-based rational design : virtual screening -- 10. 3-D structure of G protein-coupled receptors --11. 7TM models in structure-based drug design -- 12. Receptor-based rational design : virtual screening.

Author : Rebecca Wade,Outi Salo-Ahen
Publisher : MDPI
Page : 220 pages
File Size : 53,9 Mb
Release : 2019-03-26
Category : Science
ISBN : 9783038976141

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Molecular Modeling in Drug Design by Rebecca Wade,Outi Salo-Ahen Pdf

Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.

Author : Lonnie D. Shea
Publisher : Unknown
Page : 406 pages
File Size : 46,7 Mb
Release : 1997
Category : Cellular signal transduction
ISBN : UOM:39015041230742

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Kinetics of Receptor, Ligand, and G-protein Interaction for Signal Transduction by Lonnie D. Shea Pdf

Author : Anonim
Publisher : Academic Press
Page : 502 pages
File Size : 45,5 Mb
Release : 2016-02-26
Category : Science
ISBN : 9780128036129

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G Protein-Coupled Receptors by Anonim Pdf

G-Protein-Coupled Receptors: Signaling, Trafficking, and Regulation, a new volume in the Methods in Cell Biology series continues the legacy of this premier serial with quality chapters authored by leaders in the field. This volume covers research methods in G-Protein-Coupled Receptors, and includes sections on such topics signaling, trafficking and regulation. Covers the increasingly appreciated cell biology field of G-protein-coupled receptors Includes both established and new technologies Contributed by experts in the field Covers topics such as signaling, trafficking, and regulation

Author : Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold
Publisher : John Wiley & Sons
Page : 420 pages
File Size : 41,5 Mb
Release : 2019-01-04
Category : Medical
ISBN : 9783527806850

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Biomolecular Simulations in Structure-Based Drug Discovery by Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold Pdf

A guide to applying the power of modern simulation tools to better drug design Biomolecular Simulations in Structure-based Drug Discovery offers an up-to-date and comprehensive review of modern simulation tools and their applications in real-life drug discovery, for better and quicker results in structure-based drug design. The authors describe common tools used in the biomolecular simulation of drugs and their targets and offer an analysis of the accuracy of the predictions. They also show how to integrate modeling with other experimental data. Filled with numerous case studies from different therapeutic fields, the book helps professionals to quickly adopt these new methods for their current projects. Experts from the pharmaceutical industry and academic institutions present real-life examples for important target classes such as GPCRs, ion channels and amyloids as well as for common challenges in structure-based drug discovery. Biomolecular Simulations in Structure-based Drug Discovery is an important resource that: -Contains a review of the current generation of biomolecular simulation tools that have the robustness and speed that allows them to be used as routine tools by non-specialists -Includes information on the novel methods and strategies for the modeling of drug-target interactions within the framework of real-life drug discovery and development -Offers numerous illustrative case studies from a wide-range of therapeutic fields -Presents an application-oriented reference that is ideal for those working in the various fields Written for medicinal chemists, professionals in the pharmaceutical industry, and pharmaceutical chemists, Biomolecular Simulations in Structure-based Drug Discovery is a comprehensive resource to modern simulation tools that complement and have the potential to complement or replace laboratory assays for better results in drug design.

Author : Robert Laprairie
Publisher : Elsevier
Page : 212 pages
File Size : 55,5 Mb
Release : 2022-02-10
Category : Business & Economics
ISBN : 9780128197714

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Allosteric Modulation of G Protein-Coupled Receptors by Robert Laprairie Pdf

Allosteric Modulation of G Protein-Coupled Receptors reviews fundamental information on G protein-coupled receptors (GPCRs) and allosteric modulation, presenting original research in the area and collectively providing a comprehensive description of key issues in GPCR allosteric modulation. The book provides background on core concepts of molecular pharmacology while also introducing the most important advances and studies in the area. It also discusses key methodologies. This is an essential book for researchers and advanced students engaged in pharmacology, toxicology and pharmaceutical sciences training and research. Many of the GPCR-targeted drugs released in the past decade have specifically worked via allosteric mechanisms. Unlike direct orthosteric-acting compounds that occupy a similar receptor site to that of endogenous ligands, allosteric modulators alter GPCR-dependent signaling at a site apart from the endogenous ligand. Recent methodological and analytical advances have greatly improved our ability to understand the signaling mechanisms of GPCRs. We now know that allostery is a common regulatory mechanism for all GPCRs and not - as we once believed - unique to a few receptor subfamilies. Introduces background on core concepts of molecular pharmacology, including statistical analyses, non-linear regression, complex models and GPCR-dependent signal transduction as they relate to allosteric modulation Discusses critical advances and landmark studies, including discoveries in the area of GPCR allosteric modulation, which are reviewed for their importance in positive and negative regulation, protein-protein interactions, and small molecule drug discovery Includes key methodologies used to study allosteric modulation at the in silico, in vitro, and in vivo levels of drug discovery and characterization

Author : Mohini Gore,Umesh B. Jagtap
Publisher : Springer Nature
Page : 357 pages
File Size : 47,6 Mb
Release : 2023-10-09
Category : Medical
ISBN : 9781071634417

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Computational Drug Discovery and Design by Mohini Gore,Umesh B. Jagtap Pdf

This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.

Author : Alexander Heifetz
Publisher : Humana Press
Page : 436 pages
File Size : 42,9 Mb
Release : 2018-08-30
Category : Medical
ISBN : 1493984942

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Computational Methods for GPCR Drug Discovery by Alexander Heifetz Pdf

This volume looks at modern computational strategies and techniques used in GPCR drug discovery including structure and ligand-based approaches and cheminformatics. The chapters in this book describe how these approaches can be applied to address key drug discovery issues, such as receptor structure modelling, function and dynamics, prediction of protein-water-ligand interactions and binding kinetics, free energy of binding, interconversion between agonists and antagonists, deorphanization of GPCRs, and the discovery of biased and allosteric modulators. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modelling protocols, and tips on troubleshooting and avoiding known pitfalls. Cutting-edge and unique,Computational Methods for GPCR Drug Discovery is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.

Author : Roland Seifert,Thomas Wieland
Publisher : John Wiley & Sons
Page : 304 pages
File Size : 51,8 Mb
Release : 2006-05-12
Category : Science
ISBN : 9783527606955

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G Protein-Coupled Receptors as Drug Targets by Roland Seifert,Thomas Wieland Pdf

With its particular emphasis on the constitutive activity of G-protein-coupled receptors (GPCRs)s, this book comprehensively discusses an important biological process that has not yet been covered in such depth in any other existing books on GPCRs. The international team of highly distinguished authors addresses in detail current models and concepts, to introduce medicinal chemists, physiologists, pharmacologists, and medical researchers into the advances in the understanding of GPCR activation and constitutive activity. In addition, the book provides an overview on methods of investigating constitutive GPCR activity. The text is well illustrated by selected experimental data and schemes._The chaptes are all cross-referenced with each other and cover general mechnisms, methodological approaches and cover selected important GPCR sysstems, the consequences for drug action, including, side effects, and rational drug design for GPCR targets. A highly recommended reference for researchers in academia and industry. authors addresses in detail current models and concepts, so as to introduce pharmaceutical chemists, physiologists and medical researchers to the advances in the understanding of GPCR activation and constitutive activity, and provides an overview of the methods of investigating GPCR activity. The text is backed by abundant case studies and methodological advice for analyzing GPCRs, covering selected pharmacologically relevant GPCR systems, the consequences for drug action, including unwanted side effects, and rational drug design for GPCR targets. A highly practical reference for researchers in academia and industry.

Author : John B. C. Findlay
Publisher : Taylor & Francis
Page : 240 pages
File Size : 41,5 Mb
Release : 1996-08
Category : Medical
ISBN : STANFORD:36105018420021

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Membrane Protein Models by John B. C. Findlay Pdf

Membrane Protein Models is an important collection of reviews, by internationally recognised researchers, of recent advances in the modelling of integral membrane proteins based on their structure/function relationship. The emphasis is on G protein-couple