Structure-based Design of Drugs and Other Bioactive Molecules


Book Description

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.




Designing Bioactive Molecules


Book Description

Three-dimensional structural information often provides the key to dis covering or designing bioactive molecules and compounds. This volume c overs the principal computational techniques for processing three-dime nsional structures of small molecules and compounds. It describes data base construction and searching, analysis of structure-activity relati onships by pharmacophore mapping and QSAR, prediction of biological po tency of small molecules and compounds by QSAR and by docking to macro molecular targets. The book also includes a chapter on de novo design of ligands to fit a macromolecular target.




Design of Hybrid Molecules for Drug Development


Book Description

Design of Hybrid Molecules for Drug Development reviews the principles, advantages, and limitations involved with designing these groundbreaking compounds. Beginning with an introduction to hybrid molecule design and background as to their need, the book goes on to explore a range of important hybrids, with hybrids containing natural products, molecules containing NO- and H2S-donors, dual-acting compounds acting as receptor ligands and enzyme inhibitors, and the design of photoresponsive drugs all discussed. Drawing on practical case studies, the hybridization of molecules for development as treatments for a number of key diseases is then outlined, including the design of hybrids for Alzheimer's, cancer, and malaria. With its cutting-edge reviews of breaking developments in this exciting field, the book offers a novel approach for all those working in the design, development, and administration of drugs for a range of debilitating disorders. - Highlights an approach unimpaired by the limitations of the classical search for lead structures - one of the core problems in modern drug development processes, making the content of high relevance for both academic and non-academic drug development processes - Pulls together research and design techniques in a novel way to give researchers the best possible platform from which to review the approaches and techniques applied - Compares the advantages and disadvantages of these compounds - Includes the very latest developments, such as photoactivatable and photo-responsive drugs




Structure-based Design of Drugs and Other Bioactive Molecules


Book Description

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.




Structure-Based Drug Design


Book Description

Introducing the most recent advances in crystallography, nuclear magnetic resonance, molecular modeling techniques, and computational combinatorial chemistry, this unique, interdisciplinary reference explains the application of three-dimensional structural information in the design of pharmaceutical drugs. Furnishing authoritative analyses by world-renowned experts, Structure-Based Drug Design discusses protein structure-based design in optimizing HIV protease inhibitors and details the biochemical, genetic, and clinical data on HIV-1 reverse transcriptase presents recent results on the high-resolution three-dimensional structure of the catalytic core domain of HIV-1 integrase as a foundation for divergent combination therapy focuses on structure-based design strategies for uncovering receptor antagonists to treat inflammatory diseases demonstrates a systematic approach to the design of inhibitory compounds in cancer treatment reviews current knowledge on the Interleukin-1 (IL-1) system and progress in the development of IL-1 modulators describes the influence of structure-based methods in designing capsid-binding inhibitors for relief of the common cold and much more!




Encapsulation of Active Molecules and Their Delivery System


Book Description

Encapsulation of Active Molecules and Their Delivery System covers the key methods of preparation of encapsulation, as well as release mechanisms and their applications in food, biotechnology, metal protection, drug delivery, and micronutrients delivery in agriculture. The book also provides real-life examples of applications in food and other industries. Sections encompasses (i) Synthesis and characterization methods of micro- and nanocarriers as the delivery systems, (ii) Up-to-date encapsulation techniques in the areas of pharmaceuticals, nutraceuticals and corrosion, (iii) The release methods of the encapsulated materials, and (iv) Industry perspectives, including scale up of the processes. - Focuses on encapsulation processes in chemical and materials engineering and biotechnology - Provides a relevant resource for the pharmaceutical and food industries - Presents wide coverage on the entrapment of molecules that scales-up to industrial sized needs




Natural Bioactive Compounds


Book Description

Natural Bioactive Compounds: Technological Advancements deals with the latest breakthroughs in the field of screening, characterization and novel applications of natural bioactive compounds from diverse group of organisms ranging from bacteria, viruses, cyanobacteria, algae, fungi, bryophytes, higher plants, sponges, corals and fishes. Written by some of the most reputed scientists in the field, this book introduces the reader to strategies and methods in the search for bioactive natural products. It is an essential read for researchers and students interested in bioactive natural products, their biological and pharmacological properties, their possible use as chemopreventive or chemotherapeutic agents, and other future potential applications. - Explores natural sources of bioactive compounds, including cyanobacteria, bacteria, viruses, fungi and higher plants - Discusses the potential applications of biological products, such as their use in medicine (antibiotics, cancer research, immunology), as food additives, supplements and technological substances - Analyzes the contributions of emerging or developing technologies for the study of bioactive natural compounds (characterization and purification)




Advances and Avenues in the Development of Novel Carriers for Bioactives and Biological Agents


Book Description

Advances and Avenues in the Development of Novel Carriers for Bioactives and Biological Agents provides sound data on the utility of biological and plant-based drugs and describes challenges faced in all aspects offering indispensable strategies to use in the development of bioactive medicines. Bioactive based medications are commonly used throughout the world and have been recognized by physicians and patients for their therapeutic efficacy. Bioactive formulations, including their subordinates and analogs, address 50% of all medicines in clinical practice. Novel bioactive medicine transporters can cure many disorders by both spatial and transitory approaches and have various justifications in medicinal potential. This book presents information on the utility of natural, plant, animal and bioengineered bioactive materials. It is a fundamental source of information and data for pharmacognosists, pharmaceutical analysts, drug transport scientists and pharmacologists working in bioactive medications. - Advances information on various bioactive based medications, their sources, clinical consequences and transport strategies - Illustrates diverse transport systems for bioactives and derivatives, novel techniques for formulations, targeting strategies and fundamental qualities of developed bioactive carriers, and their safety concerns and standardization - Discusses distinctive transport systems, stability, upgraded dissolvability, and enhanced bioavailability of bioactives




Natural Bioactive Molecules


Book Description

NATURAL BIOACTIVE MOLECULES: Impacts and Prospects in Medicinal Chemistry is an endeavor to underline how natural product research continues to make significant contributions in the domain of discovery and development of new medicinal entities. Natural products present in the plant and animal kingdom offer a huge diversity of chemical structures which are the result of biosynthetic processes that have been modulated over the millennia through genetic effects. Bioactive natural products are proving to be a rich source of novel therapeutics. Search for bioactive molecules from nature (plants, animals, microflora) continues to play an important role in fashioning new medicinal agents. With the advent of modern techniques, very particularly the rapid improvements in spectroscopic as well as accompanying advances in high-throughput screening techniques, it has become possible to have an enormous repository of bioactive natural compounds, thus opening up exciting new opportunities in the field of new drug development to the pharmaceutical industry.This book, which will comprise a variety of at least fifteen chapters written by active researchers and leading experts in natural products chemistry on biologically active natural products, brings together an overview of current discoveries and trends in this remarkable field. This definite volume is also an outstanding source of information with regard to the industrial application of natural products for medicinal purposes. The broad interdisciplinary approach dealt in this book would surely make the work much interesting to the scientists deeply engaged in the research and/or use of bioactive natural products. It will serve not only as a valuable resource for researchers in their own fields to predict promising leads for developing pharmaceuticals to treat various ailments and disease manifestations, but also motivates young scientists to the dynamic field of bioactive natural products research.




Molecular Design


Book Description

Kleine Moleküle für Einsteiger: Dieser für Lehre und Selbststudium gleichermaßen geeignete Band behandelt den computergestützten Entwurf von Wirkstoffen, Enzyminhibitoren, Sonden und Markern für Biomoleküle und führt den Leser bis zum ersten eigenen De-Novo-Design eines funktionellen Moleküls. Gestützt auf lange Erfahrung im Molecular-Modeling-Umfeld erläutern die Autoren, welche Fragen mit den beschriebenen Methoden beantwortet werden können (und welche nicht).