Thermodynamics And Kinetics Of Drug Binding

Author : György Keserü,David C. Swinney
Publisher : John Wiley & Sons
Page : 360 pages
File Size : 40,5 Mb
Release : 2015-07-28
Category : Medical
ISBN : 9783527673049

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Thermodynamics and Kinetics of Drug Binding by György Keserü,David C. Swinney Pdf

This practical reference for medicinal and pharmaceutical chemists combines the theoretical background with modern methods as well as applications from recent lead finding and optimization projects. Divided into two parts on the thermodynamics and kinetics of drug-receptor interaction, the text provides the conceptual and methodological basis for characterizing binding mechanisms for drugs and other bioactive molecules. It covers all currently used methods, from experimental approaches, such as ITC or SPR, right up to the latest computational methods. Case studies of real-life lead or drug development projects are also included so readers can apply the methods learned to their own projects. Finally, the benefits of a thorough binding mode analysis for any drug development project are summarized in an outlook chapter written by the editors.

Author : György Keserü,David C. Swinney
Publisher : John Wiley & Sons
Page : 360 pages
File Size : 46,6 Mb
Release : 2015-03-09
Category : Medical
ISBN : 9783527673056

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Thermodynamics and Kinetics of Drug Binding by György Keserü,David C. Swinney Pdf

This practical reference for medicinal and pharmaceutical chemists combines the theoretical background with modern methods as well as applications from recent lead finding and optimization projects. Divided into two parts on the thermodynamics and kinetics of drug-receptor interaction, the text provides the conceptual and methodological basis for characterizing binding mechanisms for drugs and other bioactive molecules. It covers all currently used methods, from experimental approaches, such as ITC or SPR, right up to the latest computational methods. Case studies of real-life lead or drug development projects are also included so readers can apply the methods learned to their own projects. Finally, the benefits of a thorough binding mode analysis for any drug development project are summarized in an outlook chapter written by the editors.

Author : Daumantas Matulis
Publisher : Springer
Page : 353 pages
File Size : 42,7 Mb
Release : 2019-05-21
Category : Science
ISBN : 9783030127800

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Carbonic Anhydrase as Drug Target by Daumantas Matulis Pdf

This book offers deep insights into the thermodynamics and molecular structures of the twelve catalytically active isoforms of human carbonic anhydrase (CA) with a particular focus on inhibitor binding for drug design. X-ray crystallographic structures in combination with enzyme kinetic testing provide information on the interaction of CAs and their inhibitors, knowledge which is crucial for rational drug design. CAs are zinc carrying enzymes that catalyse the reversible interconversion of carbon dioxide and bicarbonate and are involved in numerous cellular processes. They are therefore a common target for drugs. The suppression of CA activities through inhibitory compounds has found application for example in diuretics and in glaucoma therapy. In this book methods used to determine binding thermodynamics of inhibitory compounds (Isothermal titration calorimetry, Fluorescent thermal shift assay/differential scanning fluorimetry and others) will be compared in detail. Also types and chemical synthesis of CA inhibitors, the use of antibodies against CAs as well as inhibitor application in animals are discussed.

Author : Jean-Paul Renaud
Publisher : John Wiley & Sons
Page : 1367 pages
File Size : 44,5 Mb
Release : 2020-01-09
Category : Medical
ISBN : 9781118900505

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Structural Biology in Drug Discovery by Jean-Paul Renaud Pdf

With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins

Author : Yinglong Miao,Weiliang Zhu,Chia-en A. Chang,J. Andrew McCammon
Publisher : Frontiers Media SA
Page : 179 pages
File Size : 41,6 Mb
Release : 2023-02-24
Category : Science
ISBN : 9782832515129

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Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning by Yinglong Miao,Weiliang Zhu,Chia-en A. Chang,J. Andrew McCammon Pdf

Author : Robert B. Raffa
Publisher : Wiley
Page : 0 pages
File Size : 45,8 Mb
Release : 2001-06-08
Category : Medical
ISBN : 0471720429

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Drug-Receptor Thermodynamics by Robert B. Raffa Pdf

Drug-Receptor Thermodynamics is the first book to provide in depth coverage of principles and applications of thermodynamic drug-receptor interactions. The book starts from familiar points, making thermodynamics accessible to anyone interested in how drugs work. The ideas presented cover general principles as well as laying the groundwork for new ways of examining drug action. * covers an area of increasing interest and relevance in the field of drug design and discovery * excellent explanation of why thermodynamics is at the heart of drug action * contributions from many of the worlds leading experts in the field Anyone interested in drug receptor interaction will find something of use in this book. It will be of particular relevance for pharmacologists, health science researchers and medicinal chemists.

Author : Kenneth A. Connors,Sandro Mecozzi
Publisher : John Wiley & Sons
Page : 379 pages
File Size : 51,7 Mb
Release : 2010-01-22
Category : Medical
ISBN : 9780470567517

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Thermodynamics of Pharmaceutical Systems by Kenneth A. Connors,Sandro Mecozzi Pdf

Designed for pharmacy students Now updated for its Second Edition, Thermodynamics of Pharmaceutical Systems provides pharmacy students with a much-needed introduction to the mathematical intricacies of thermodynamics in relation to practical laboratory applications. Designed to meet the needs of the contemporary curriculum in pharmacy schools, the text makes these connections clear, emphasizing specific applications to pharmaceutical systems including dosage forms and newer drug delivery systems. Students and practitioners involved in drug discovery, drug delivery, and drug action will benefit from Connors' and Mecozzi's authoritative treatment of the fundamentals of thermodynamics as well as their attention to drug molecules and experimental considerations. They will appreciate, as well, the significant revisions to the Second Edition. Expanding the book's scope and usefulness, the new edition: Explores in greater depth topics most relevant to the pharmacist such as drug discovery and drug delivery, supramolecular chemistry, molecular recognition, and nanotechnologies Moves the popular review of mathematics, formerly an appendix, to the front of the book Adds new textual material and figures in several places, most notably in the chapter treating noncovalent chemical interactions Two new appendices provide ancillary material that expands on certain matters bordering the subject of classical thermodynamics Thermodynamics need not be a mystery nor confined to the realm of mathematical theory. Thermodynamics of Pharmaceutical Systems, Second Edition demystifies for students the profound thermodynamic applications in the laboratory while also serving as a handy resource for practicing researchers.

Author : Alberto Podjarny,Annick P Dejaegere,Bruno Kieffer
Publisher : Royal Society of Chemistry
Page : 260 pages
File Size : 54,8 Mb
Release : 2011-04-01
Category : Science
ISBN : 9781849732666

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Biophysical Approaches Determining Ligand Binding to Biomolecular Targets by Alberto Podjarny,Annick P Dejaegere,Bruno Kieffer Pdf

The binding of small ligands to biological molecules is central to most aspects of biological function. The past twenty years has seen the development of an increasing armoury of biophysical methods that not only detect such binding, but also provide varying degrees of information about the kinetics, thermodynamics and structural aspects of the process. These methods have received increasing attention with the growth in more rational approaches to drug discovery and design. This book reviews the latest advances in the application of biophysics to the study of ligand binding. It provides a complete overview of current techniques to identify ligands, characterise their binding sites and understand their binding mechanisms. Particular emphasis is given to the combined use of different techniques and their relative strengths and weaknesses. Consistency in the way each technique is described makes it easy for readers to select the most suitable protocol for their research. The introduction explains why some techniques are more suitable than others and emphasizes the possible synergies between them. The following chapters, all written by a specialist in the particular technique, focus on each method individually. The book finishes by describing how several complimentary techniques can be used together for maximum effectiveness. This book is suitable for biomolecular scientists at graduate or post-doctoral level in academia and industry. Biologists and chemists will also find it a useful introduction to the techniques available.

Author : Steven Howard,Chris Abell
Publisher : Royal Society of Chemistry
Page : 314 pages
File Size : 41,6 Mb
Release : 2015-07-03
Category : Medical
ISBN : 9781849739085

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Fragment-Based Drug Discovery by Steven Howard,Chris Abell Pdf

Fragment-based drug discovery is a rapidly evolving area of research, which has recently seen new applications in areas such as epigenetics, GPCRs and the identification of novel allosteric binding pockets. The first fragment-derived drug was recently approved for the treatment of melanoma. It is hoped that this approval is just the beginning of the many drugs yet to be discovered using this fascinating technique. This book is written from a Chemist's perspective and comprehensively assesses the impact of fragment-based drug discovery on a wide variety of areas of medicinal chemistry. It will prove to be an invaluable resource for medicinal chemists working in academia and industry, as well as anyone interested in novel drug discovery techniques.

Author : Gordon G. Hammes
Publisher : Wiley-Interscience
Page : 192 pages
File Size : 50,9 Mb
Release : 2000-06-26
Category : Science
ISBN : UOM:39015059292105

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Thermodynamics and Kinetics for the Biological Sciences by Gordon G. Hammes Pdf

Gain a working knowledge of thermodynamics and kinetics with a minimum of mathematics-a guide for individuals in the biological sciences An understanding of thermodynamics and kinetics is essential for researchers investigating molecular phenomena in diverse disciplines, including bioorganic chemistry, medicinal chemistry, biochemistry, pharmaceuticals, and biology. The use of these physical chemistry tools in the biological sciences has exploded over the past fifteen years, but the majority of works on thermodynamics and kinetics require mathematical expertise beyond that of many researchers in the field. Presenting a highly accessible introduction to thermodynamics and kinetics, Thermodynamics and Kinetics for the Biological Sciences employs a minimum of mathematics, assuming only a basic calculus background, while treating a wide range of topics in a logical and easy-to-follow style. All principles and concepts are clearly illustrated through the use of relevant applications and examples from the biological sciences, and explanations are further enhanced with problems and up-to-date references. Written by a world-renowned authority on biochemical kinetics, this remarkable book also features an easy-to-understand statistical development of entropy and a more extensive coverage of chemical kinetics and ligand binding to macromolecules than is usually found in books of this kind. Readers will acquire a working knowledge of thermodynamics and kinetics that they can readily apply to biological systems and use for exploring the scientific literature.

Author : Gordon G. Hammes
Publisher : Turtleback
Page : 128 pages
File Size : 41,8 Mb
Release : 2000-06-01
Category : Science
ISBN : 0613918304

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Thermodynamics And Kinetics For The Biological Sciences by Gordon G. Hammes Pdf

Gain a working knowledge of thermodynamics and kinetics with a minimum of mathematics-- a guide for individuals in the biological sciences An understanding of thermodynamics and kinetics is essential for researchers investigating molecular phenomena in diverse disciplines, including bioorganic chemistry, medicinal chemistry, biochemistry, pharmaceuticals, and biology. The use of these physical chemistry tools in the biological sciences has exploded over the past fifteen years, but the majority of works on thermodynamics and kinetics require mathematical expertise beyond that of many researchers in the field. Presenting a highly accessible introduction to thermodynamics and kinetics, Thermodynamics and Kinetics for the Biological Sciences employs a minimum of mathematics, assuming only a basic calculus background, while treating a wide range of topics in a logical and easy-to-follow style. All principles and concepts are clearly illustrated through the use of relevant applications and examples from the biological sciences, and explanations are further enhanced with problems and up-to-date references. Written by a world-renowned authority on biochemical kinetics, this remarkable book also features an easy-to-understand statistical development of entropy and a more extensive coverage of chemical kinetics and ligand binding to macromolecules than is usually found in books of this kind. Readers will acquire a working knowledge of thermodynamics and kinetics that they can readily apply to biological systems and use for exploring the scientific literature.

Author : Sergio Decherchi,Andrea Cavalli,Pratyush Tiwary,Francesca Grisoni
Publisher : Frontiers Media SA
Page : 119 pages
File Size : 47,9 Mb
Release : 2021-06-08
Category : Science
ISBN : 9782889668632

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Molecular Dynamics and Machine Learning in Drug Discovery by Sergio Decherchi,Andrea Cavalli,Pratyush Tiwary,Francesca Grisoni Pdf

Dr. Sergio Decherchi and Dr. Andrea Cavalli are co-founders of BiKi Technologies s.r.l. - a company that commercializes a Molecular Dynamics-based software suite for drug discovery. All other Topic Editors declare no competing interests with regards to the Research Topic subject.

Author : C. Gopi Mohan
Publisher : Springer
Page : 406 pages
File Size : 49,7 Mb
Release : 2019-01-10
Category : Science
ISBN : 9783030052829

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Structural Bioinformatics: Applications in Preclinical Drug Discovery Process by C. Gopi Mohan Pdf

This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.

Author : Eric Ennifar
Publisher : Humana
Page : 0 pages
File Size : 44,8 Mb
Release : 2019-04-01
Category : Science
ISBN : 1493991787

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Microcalorimetry of Biological Molecules by Eric Ennifar Pdf

This volume provides methods on microcalorimetry approaches to investigate complex biological molecular systems. Chapters guide readers through Differential Scanning Calorimetry (DSC), Isothermal Titration Calorimetry (ITC), and advanced data processing. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and practical, Microcalorimetry of Biological Molecules: Methods and Protocols aims to ensure successful results in the further study of this vital field.

Author : Gennady Verkhivker,Vojtech Spiwok,Francesco L. Gervasio
Publisher : Frontiers Media SA
Page : 129 pages
File Size : 47,5 Mb
Release : 2019-10-21
Category : Electronic
ISBN : 9782889631360

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Machine Learning in Biomolecular Simulations by Gennady Verkhivker,Vojtech Spiwok,Francesco L. Gervasio Pdf

Machine learning methods such as neural networks, non-linear dimensionality reduction techniques, random forests and others meet in this research topic with biomolecular simulations. The authors of eight articles applied these methods to analyze simulation results, accelerate simulations or to make molecular mechanics force fields more accurate.