Protein–Ligand Interactions: Target Identification and Drug Discovery PDF Download
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Author: Fabio Altieri
Publisher:
ISBN: 9783036510514
Category :
Languages : en
Pages : 184
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Book Description
Bioactive compounds and drugs are designed and screened on the basis of specific molecular targets as well as via the identification of active ingredients from traditional medicine or by serendipitous discovery. The development of novel therapeutic strategies not only requires a deep knowledge of the molecular processes and the cellular pathways involved in each pathological condition and disease, but also the specific protein targets and the effects of drug binding on protein conformation and activity. Understanding of how drugs can modify and modulate specific cellular pathways and functions will be helpful during the process of drug development and clinical trials.
Author: Fabio Altieri
Publisher:
ISBN: 9783036510514
Category :
Languages : en
Pages : 184
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Book Description
Bioactive compounds and drugs are designed and screened on the basis of specific molecular targets as well as via the identification of active ingredients from traditional medicine or by serendipitous discovery. The development of novel therapeutic strategies not only requires a deep knowledge of the molecular processes and the cellular pathways involved in each pathological condition and disease, but also the specific protein targets and the effects of drug binding on protein conformation and activity. Understanding of how drugs can modify and modulate specific cellular pathways and functions will be helpful during the process of drug development and clinical trials.
Author: Hans-Joachim Böhm
Publisher: John Wiley & Sons
ISBN: 3527605517
Category : Science
Languages : en
Pages : 262
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Book Description
The lock-and-key principle formulated by Emil Fischer as early as the end of the 19th century has still not lost any of its significance for the life sciences. The basic aspects of ligand-protein interaction may be summarized under the term 'molecular recognition' and concern the specificity as well as stability of ligand binding. Molecular recognition is thus a central topic in the development of active substances, since stability and specificity determine whether a substance can be used as a drug. Nowadays, computer-aided prediction and intelligent molecular design make a large contribution to the constant search for, e. g., improved enzyme inhibitors, and new concepts such as that of pharmacophores are being developed. An up-to-date presentation of an eternally young topic, this book is an indispensable information source for chemists, biochemists and pharmacologists dealing with the binding of ligands to proteins.
Author: Flavio Ballante
Publisher: Humana
ISBN: 9781071612118
Category : Medical
Languages : en
Pages : 327
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Book Description
This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition. Beginning with methods that allow for the exploration of specific areas of chemical space and the designing of virtual libraries, the volume continues with sections on methods based on docking, quantitative models, and molecular dynamics simulations, which are employed for ligand discovery or development, as well as methods exploiting an ensemble of protein structures for the identification of potential protein targets. Written for the highly successful Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Protein-Ligand Interactions and Drug Design provides detailed practical procedures of solid computer-aided drug design methodologies employed to rationalize and optimize protein-ligand interactions, for experienced researchers and novices alike.
Author: Rossen Donev
Publisher: Academic Press
ISBN: 0128168463
Category : Science
Languages : en
Pages : 316
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Book Description
Protein Interactions as Targets in Drug Discovery, Volume 121, is dedicated to the design of therapeutics, both experimental and computational, that target protein interactions. Chapters in this new release include Trends in structure based drug design with protein targets, From fragment- to peptide-protein interaction: addressing the structural basis of binding using Supervised Molecular Dynamics (SuMD), Protein-protein and protein-ligand interactions: identification of potential inhibitors through computational analysis, Aromatic-aromatic interactions in protein-drug and protein-protein interactions, Role of protein-protein interaction in allosteric drug design within the human methyltransferome, and much more. Integrates experimental and computational methods for studying protein interactions and their modulation by potential therapeutics Contains timely chapters written by well-renown authorities in their field Covers information that is well supported by a number of high quality illustrations, figures and tables Targets a very wide audience of specialists, researchers and students
Author: Flavio Ballante
Publisher: Humana
ISBN: 9781071612088
Category : Medical
Languages : en
Pages : 327
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Book Description
This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition. Beginning with methods that allow for the exploration of specific areas of chemical space and the designing of virtual libraries, the volume continues with sections on methods based on docking, quantitative models, and molecular dynamics simulations, which are employed for ligand discovery or development, as well as methods exploiting an ensemble of protein structures for the identification of potential protein targets. Written for the highly successful Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Protein-Ligand Interactions and Drug Design provides detailed practical procedures of solid computer-aided drug design methodologies employed to rationalize and optimize protein-ligand interactions, for experienced researchers and novices alike.
Author: Robert M. Stroud
Publisher: Royal Society of Chemistry
ISBN: 0854043659
Category : Medical
Languages : en
Pages : 171
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Book Description
This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the physiological factors of pharmacology, a key area, is explored.
Author: Holger Gohlke
Publisher: John Wiley & Sons
ISBN: 3527645969
Category : Medical
Languages : en
Pages : 28
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Book Description
Innovative and forward-looking, this volume focuses on recent achievements in this rapidly progressing field and looks at future potential for development. The first part provides a basic understanding of the factors governing protein-ligand interactions, followed by a comparison of key experimental methods (calorimetry, surface plasmon resonance, NMR) used in generating interaction data. The second half of the book is devoted to insilico methods of modeling and predicting molecular recognition and binding, ranging from first principles-based to approximate ones. Here, as elsewhere in the book, emphasis is placed on novel approaches and recent improvements to established methods. The final part looks at unresolved challenges, and the strategies to address them. With the content relevant for all drug classes and therapeutic fields, this is an inspiring and often-consulted guide to the complexity of protein-ligand interaction modeling and analysis for both novices and experts.
Author: Caroline M. Davis
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 127
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Book Description
The interaction of a protein with endogenous ligands is at the heart of developing new chemotherapeutic agents; emulating how a ligand binds within a known target macromolecular active site is essential to drug discovery. In the following work, several aspects of drug design are enlightened, including structural-based drug design, structural determination and binding interface identification, and fragment-based drug discovery (FBDD). Primarily is the proposal of a new anti-viral drug candidate for the Influenza A virus, which is a structural-based drug design project employing a carbon-sulfur atom switch. This allows for a more suitable fit in the molecular space allotted in the binding site provided by the known target, the matrix 2 (AM2) proton channel. Understanding how the adamantanes interact with the binding site was essential in the design of this proposed drug candidate, 2,4,9-trithiaadamante-7-amine. Another aspect of drug design is the structural identification of a target, as seen in the second project; the work investigates epigenetic changes and how they occur via interactions between a known long non-coding RNA (lncRNA), the steroid receptor activator (SRA) RNA and the RNA recognition motif (RRM) 1 of the SMRT/HDAC1 Associated Repressor Protein SHARP with the distant objective of developing a small molecule chemotherapeutic agent. This involves the solution structure determination of SHARP1P82*, with the determination of the binding interface between the domain and the region of SRA RNA stem loop region 7 (STR7). Lastly, an FBDD project is explored using the glutaredoxin protein system as the known target. The ortholog glutaredoxins, human glutaredoxin 1 (hGRX), and bacterial Brucella melitensis (brmGRX) and Pseudomonas aergunisa (paGRX) are essential proteins with anti-oxidative roles. There are several health risks involving these proteins and the misbalance of the redox system, including Brucella ovis (Malta fever), and cystic fibrosis (CF). Fragments optimization with the goal of developing a small molecule selective inhibitor is an essential aspect to FBDD. The scope of the research spans several phases of the process of drug discovery, from structural-based drug design to the structural determination of the binding target site, and lastly, to insights into the rapid growth of drug design via FBDD methods.
Author: Harren Jhoti
Publisher: Springer Science & Business Media
ISBN: 1402044070
Category : Science
Languages : en
Pages : 255
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Book Description
This book describes some of the most exciting developments for the discovery of new drugs, such as Fragment-based methods. It contains the latest developments in technologies that can be used to obtain the 3-D structures. This book includes experimental approaches using X-ray crystallography and NMR for Fragment-based screening as well as other biophysical methods for studying protein/ligand interactions.
Author: D Velmurugan
Publisher: World Scientific
ISBN: 981125480X
Category : Science
Languages : en
Pages : 403
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Book Description
The book reviews the recent research advances and their outcomes in the areas of structural biology, bioinformatics, phytochemistry and drug discovery. Chapters in the book cover multidisciplinary research to understand the molecular mechanisms involved in protein-protein/ligand interactions. It employs an integrative approach to identify the therapeutic targets for HIV, and cancer, pathogen and viral infection pathways and the identification of their potential drug candidates. The book also provides examples of computational molecular dynamics simulations to understand the conformational changes in the molecules. Some chapters are focused on exploring potent bioactive compounds from natural sources.This book can serve as a single source that covers several interdisciplinary research fields which will be beneficial to Researchers and students in postgraduate studies.
