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Structure-based Design of Drugs and Other Bioactive Molecules: Tools and Strategies




Structure-based Design of Drugs and Other Bioactive Molecules: Tools and Strategies

Arun K. Ghosh, Sandra Gemma

ISBN: 978-3-527-66523-5 July 2014 474 Pages


Drug design is a complex, challenging and innovative research area. Structure-based molecular design has transformed the drug discovery approach in modern medicine. Traditionally, focus has been placed on computational, structural or synthetic methods only in isolation. This one-of-akind guide integrates all three skill sets for a complete picture of contemporary structure-based design.

This practical approach provides the tools to develop a high-affinity ligand with drug-like properties for a given drug target for which a high-resolution structure exists. The authors use numerous examples of recently developed drugs to present "best practice" methods in structurebased drug design with both newcomers and practicing researchers in mind. By way of a carefully balanced mix of theoretical background and case studies from medicinal chemistry applications, readers will quickly and efficiently master the basic skills of successful drug design.

This book is aimed at new and active medicinal chemists, biochemists, pharmacologists, natural product chemists and those working in drug discovery in the pharmaceutical industry. It is highly recommended as a desk reference to guide students in medicinal and chemical sciences as well as to aid researchers engaged in drug design today.
From Traditional Medicine to Modern Drugs: Historical Perspective of Structure-Based Drug Design

Design of Inhibitors of Aspartic Acid Proteases
Design of Serine Protease Inhibitors
Design of Proteosome Inhibitors
Design of Cysteine Protease Inhibitors
Design of Metalloprotease Inhibitors
Structure-Based Design of Protein Kinase Inhibitors
Protein X-Ray Crystallography in Structure-Based Drug Design
Structure-Based Design Strategies for Targeting G-Protein Coupled Receptors (GPCRs)

Angiotensin-Converting Enzyme Inhibitors for the Treatment of Hypertension: Design and Discovery of Captopril
HIV-1 Protease Inhibitors for the Treatment of HIV Infection and AIDS: Design of Saquinavir, and Darunavir
Protein Kinase Inhibitor Drugs for Targeted Cancer Therapy: Design and Discovery of Imatinib, Nilotinib and Dasatinib
NS3/4A Serine Protease Inhibitors for the Treatment of HCV: Design and Discovery of Boceprevir and Telaprevir
Proteasome Inhibitors for the Treatment of Relapsed Multiple Myeloma: Design and Discovery of Bortezomib and Carfilzomib
Direct Thrombin Inhibitors as Anticoagulant Drugs
Development of Direct Thrombin Inhibitor, Dabigatran Etexilate, as an Anticoagulant Drug
Non-Nucleoside HIV Reverse Transcriptase Inhibitors for the Treatment of HIV/AIDS: Design and Development of Etravirine and Rilpivirine
Renin Inhibitor for the Treatment of Hypertension: Design and Discovery of Aliskiren
Neuraminidase Inhibitors for the Treatment of Influenza: Design and Discovery of Zanamivir and Oseltamivir
Carbonic Anhydrase Inhibitors for the Treatment of Glaucoma: Design and Discovery of Dorzolamide
Beta-Secretase Inhibitors for the Treatment of Alzheimer's Disease: Preclinical and Clinical Inhibitors


“In conclusion, this book provides a very good introduction to the field of structure-based drug discovery and will serve as a valuable desk reference to those scientists involved in drug discovery.”  (ChemMedChem, 1 May 2015)