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Rational Drug Design

Methods and Protocols

  • Book
  • © 2018

Overview

Editors:
  1. Thomas Mavromoustakos

    1. Division of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou, Athens, Greece

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  2. Tahsin F. Kellici

    1. Division of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou, Athens, Greece

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  • Includes cutting-edge methods and protocols
  • Provides step-by-step detail essential for reproducible results
  • Contains key note and implementation advice from the expert

Part of the book series: Methods in Molecular Biology (MIMB, volume 1824)

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About this book

This volume covers several aspects of rational drug design, such as synthesis of novel bioactive drugs; development and application of new methodologies; computational methods valuable for the establishment of new approaches in drug discovery; and the effects of physical-chemical and ADMET properties of the designed potential drugs. Chapters guide readers through amyloid deposits, Saturation Transfer Difference (STD) NMR, methods on bioguided design, the importance of lipophilicity in drug design, ADMET, FRET, structural biology, and homology modeling. 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 cutting-edge, Rational Drug Design: Methods and Protocols aims to ensure successful results in the further study of this vital field.

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Table of contents (27 protocols)

  1. Front Matter

    Pages i-xiv
    Download chapter PDF

  2. Molecular Dynamics Simulations on the Bioactive Molecule of hIAPP22–29 (NFGAILSS) and Rational Drug Design

    • Panagiotis Lagarias, Youness Elkhou, Jayson Vedad, Athina Konstantinidi, Adam A. Profit, Tahsin F. Kellici et al.
    Pages 1-16

  3. Development of Peptide-Based Inhibitors of Amylin Aggregation Employing Aromatic and Electrostatic Repulsion

    • Adam A. Profit, Ruel Z. B. Desamero
    Pages 17-31

  4. In Silico Drug Design: Non-peptide Mimetics for the Immunotherapy of Multiple Sclerosis

    • Haralambos Tzoupis, Theodore Tselios
    Pages 33-47

  5. Binding Moiety Mapping by Saturation Transfer Difference NMR

    • Jeffrey R. Brender, Janarthanan Krishnamoorthy, Anirban Ghosh, Anirban Bhunia
    Pages 49-65

  6. Protein-Ligand Docking in Drug Design: Performance Assessment and Binding-Pose Selection

    • Flavio Ballante
    Pages 67-88

  7. Rational Drug Design Using Integrative Structural Biology

    • Magda S. Chegkazi, Michael Mamais, Anastasia I. Sotiropoulou, Evangelia D. Chrysina
    Pages 89-111

  8. Enalos+ KNIME Nodes: New Cheminformatics Tools for Drug Discovery

    • Dimitra-Danai Varsou, Spyridon Nikolakopoulos, Andreas Tsoumanis, Georgia Melagraki, Antreas Afantitis
    Pages 113-138

  9. Bioguided Design of Trypanosomicidal Compounds: A Successful Strategy in Drug Discovery

    • Guzmán Ignacio Álvarez Touron
    Pages 139-163

  10. A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity

    • Andrew Anighoro, Jürgen Bajorath
    Pages 165-175

  11. Single Step Determination of Unlabeled Compound Kinetics Using a Competition Association Binding Method Employing Time-Resolved FRET

    • David A. Sykes, Steven J. Charlton
    Pages 177-194

  12. Dynamic Undocking: A Novel Method for Structure-Based Drug Discovery

    • Maciej Majewski, Sergio Ruiz-Carmona, Xavier Barril
    Pages 195-215

  13. The Impact of Lipophilicity in Drug Discovery: Rapid Measurements by Means of Reversed-Phase HPLC

    • Constantinos Giaginis, Fotios Tsopelas, Anna Tsantili-Kakoulidou
    Pages 217-228

  14. Exploring Polypharmacology in Drug Design

    • Patricia Saenz-Méndez, Leif A. Eriksson
    Pages 229-243

  15. Development of Nuclear Receptor Modulators

    • Simone Schierle, Daniel Merk
    Pages 245-260

  16. In Silico Screening of Compound Libraries Using a Consensus of Orthogonal Methodologies

    • Vassilios Myrianthopoulos, George Lambrinidis, Emmanuel Mikros
    Pages 261-277

  17. Insights in Organometallic Synthesis of Various Adamantane Derivatives with Sigma Receptor-Binding Affinity and Antiproliferative/Anticancer Activity

    • Ioannis Papanastasiou
    Pages 279-286

  18. Supervised Molecular Dynamics (SuMD) Approaches in Drug Design

    • Davide Sabbadin, Veronica Salmaso, Mattia Sturlese, Stefano Moro
    Pages 287-298

  19. Lead Identification Through the Synergistic Action of Biomolecular NMR and In Silico Methodologies

    • Konstantinos D. Marousis, Aikaterini C. Tsika, Maria Birkou, Minos-Timotheos Matsoukas, Georgios A. Spyroulias
    Pages 299-316

  20. The Use of Dynamic Pharmacophore in Computer-Aided Hit Discovery: A Case Study

    • Ugo Perricone, Marcus Wieder, Thomas Seidel, Thierry Langer, Alessandro Padova
    Pages 317-333
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Editors and Affiliations

  • Division of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou, Athens, Greece

    Thomas Mavromoustakos, Tahsin F. Kellici

Bibliographic Information

  • Book Title: Rational Drug Design

  • Book Subtitle: Methods and Protocols

  • Editors: Thomas Mavromoustakos, Tahsin F. Kellici

  • Series Title: Methods in Molecular Biology

  • DOI: https://doi.org/10.1007/978-1-4939-8630-9

  • Publisher: Humana New York, NY

  • eBook Packages: Springer Protocols

  • Copyright Information: Springer Science+Business Media, LLC, part of Springer Nature 2018

  • Hardcover ISBN: 978-1-4939-8629-3Published: 24 July 2018

  • Softcover ISBN: 978-1-4939-9347-5Published: 10 December 2019

  • eBook ISBN: 978-1-4939-8630-9Published: 23 July 2018

  • Series ISSN: 1064-3745

  • Series E-ISSN: 1940-6029

  • Edition Number: 1

  • Number of Pages: XIV, 465

  • Number of Illustrations: 24 b/w illustrations, 124 illustrations in colour

  • Topics: Pharmacology/Toxicology

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