Development and Application of Chemical Tools for the Design and Synthesis of Bioactive Molecules PDF Download
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Author: Janice Lawandi
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Author: Janice Lawandi
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Author: Arun K. Ghosh
Publisher: John Wiley & Sons
ISBN: 3527333657
Category : Medical
Languages : en
Pages : 474
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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.
Author: Sasadhar Majhi
Publisher: World Scientific
ISBN: 9811268703
Category : Science
Languages : en
Pages : 469
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Book Description
Modern Sustainable Techniques in Total Synthesis of Bioactive Natural Products comprises five parts for green tools, such as ultrasonic waves, microwave heating, visible-light photochemistry, organic electrochemistry, and flow chemistry, along with 72 chapters for each bioactive molecule of natural origin. Each chapter explores the natural source, structure, systematic name, structural features, compound class, biological activity, conventional approaches for their chemical synthesis, and demerit(s) of conventional approaches (where applicable). Finally, critical features of total synthesis using modern sustainable techniques, including reaction types, synthetic strategy, and synthetic route utilizing modern sustainable tools for each bioactive natural product and secondary metabolites, are discussed brilliantly. The spectrum of application of total synthesis of bioactive natural products using modern sustainable techniques may promote the development of more eco-friendly synthetic processes so that the next generations can live on this planet with a minimum energy requirement for chemical reactions with the least pollution.
Author: Vijai Kumar Gupta
Publisher: John Wiley & Sons
ISBN: 1118733495
Category : Technology & Engineering
Languages : en
Pages : 742
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Book Description
Bioactive compounds play a central role in high-value product development in the chemical industry. Bioactive compounds have been identified from diverse sources and their therapeutic benefits, nutritional value and protective effects in human and animal healthcare have underpinned their application as pharmaceuticals and functional food ingredients. The orderly study of biologically active products and the exploration of potential biological activities of these secondary metabolites, including their clinical applications, standardization, quality control, mode of action and potential biomolecular interactions, has emerged as one of the most exciting developments in modern natural medicine. Biotechnology of Bioactive Compounds describes the current stage of knowledge on the production of bioactive compounds from microbial, algal and vegetable sources. In addition, the molecular approach for screening bioactive compounds is also discussed, as well as examples of applications of these compounds on human health. The first half of the book comprises information on diverse sources of bioactive compounds, ranging from microorganisms and algae to plants and dietary foods. The second half of the book reviews synthetic approaches, as well as selected bioactivities and biotechnological and biomedical potential. The bioactive compounds profiled include compounds such as C-phycocyanins, glycosides, phytosterols and natural steroids. An overview of the usage of bioactive compounds as antioxidants and anti-inflammatory agents, anti-allergic compounds and in stem cell research is also presented, along with an overview of the medicinal applications of plant-derived compounds. Biotechnology of Bioactive Compounds will be an informative text for undergraduate and graduate students of bio-medicinal chemistry who are keen to explore the potential of bioactive natural products. It also provides useful information for scientists working in various research fields where natural products have a primary role.
Author: Andrea Trabocchi
Publisher: Elsevier
ISBN: 0128183500
Category : Science
Languages : en
Pages : 358
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Book Description
Small Molecule Drug Discovery: Methods, Molecules and Applications presents the methods used to identify bioactive small molecules, synthetic strategies and techniques to produce novel chemical entities and small molecule libraries, chemoinformatics to characterize and enumerate chemical libraries, and screening methods, including biophysical techniques, virtual screening and phenotypic screening. The second part of the book gives an overview of privileged cyclic small molecules and major classes of natural product-derived small molecules, including carbohydrate-derived compounds, peptides and peptidomimetics, and alkaloid-inspired compounds. The last section comprises an exciting collection of selected case studies on drug discovery enabled by small molecules in the fields of cancer research, CNS diseases and infectious diseases. The discovery of novel molecular entities capable of specific interactions represents a significant challenge in early drug discovery. Small molecules are low molecular weight organic compounds that include natural products and metabolites, as well as drugs and other xenobiotics. When the biological target is well defined and understood, the rational design of small molecule ligands is possible. Alternatively, small molecule libraries are being used for unbiased assays for complex diseases where a target is unknown or multiple factors contribute to a disease pathology. Outlines modern concepts and synthetic strategies underlying the building of small molecules and their chemical libraries useful for drug discovery Provides modern biophysical methods to screening small molecule libraries, including high-throughput screening, small molecule microarrays, phenotypic screening and chemical genetics Presents the most advanced chemoinformatics tools to characterize the structural features of small molecule libraries in terms of chemical diversity and complexity, also including the application of virtual screening approaches Gives an overview of structural features and classification of natural product-derived small molecules, including carbohydrate derivatives, peptides and peptidomimetics, and alkaloid-inspired small molecules
Author: Herminia Dominguez
Publisher: Elsevier
ISBN: 0128096152
Category : Science
Languages : en
Pages : 486
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Book Description
Water Extraction of Bioactive Compounds: From Plants to Drug Development draws together the expert knowledge of researchers from around the world to outline the essential knowledge and techniques required to successfully extract bioactive compounds for further study. The book is a practical tool for medicinal chemists, biochemists, pharmaceutical scientists and academics working in the discovery and development of drugs from natural sources. The discovery and extraction of bioactive plant compounds from natural sources is of growing interest to drug developers, adding greater fuel to a simultaneous search for efficient, green technologies to support this. Particularly promising are aqueous based methods, as water is a cheap, safe and abundant solvent. Water Extraction of Bioactive Compounds: From Plants to Drug Development is a detailed guide to the fundamental concepts and considerations needed to successfully undertake such processes, supported by application examples and highlighting the most influential variables. Beginning with an introduction to plants as sources of drugs, the book highlights the need for a move towards both more rational and greener techniques in the field, and presents multiple innovative water-based strategies for the discovery and extraction of bioactive constituents of botanicals. A broad range of available techniques are reviewed, including conventional and pressurized hot water extraction techniques, intensified processes such as microwave-assisted, ultrasound-assisted processes, and enzyme assisted extraction, and processes using combined techniques. Covers the theoretical background and range of techniques available to researchers, helping them to select the most appropriate extraction method for their needs Presents up-to-date and cutting edge applications by international experts Highlights current use and future potential for industrial scale applications Offers a thorough introduction to plants as sources of drugs, highlighting strategies for the discovery of novel bioactive constituents of botanicals
Author: Yvonne Connolly Martin
Publisher:
ISBN:
Category : Biomolecules
Languages : en
Pages : 308
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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.
Author: Andrea Trabocchi
Publisher: John Wiley & Sons
ISBN: 1118618149
Category : Science
Languages : en
Pages : 550
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Book Description
Discover an enhanced synthetic approach to developing and screening chemical compound libraries Diversity-oriented synthesis is a new paradigm for developing large collections of structurally diverse small molecules as probes to investigate biological pathways. This book presents the most effective methods in diversity-oriented synthesis for creating small molecule collections. It offers tested and proven strategies for developing diversity-oriented synthetic libraries and screening methods for identifying ligands. Lastly, it explores some promising new applications based on diversity-oriented synthesis that have the potential to dramatically advance studies in drug discovery and chemical biology. Diversity-Oriented Synthesis begins with an introductory chapter that explores the basics, including a discussion of the relationship between diversity-oriented synthesis and classic combinatorial chemistry. Divided into four parts, the book: Offers key chemical methods for the generation of small molecules using diversity-oriented principles, including peptidomimetics and macrocycles Expands on the concept of diversity-oriented synthesis by describing chemical libraries Provides modern approaches to screening diversity-oriented synthetic libraries, including high-throughput and high-content screening, small molecule microarrays, and smart screening assays Presents the applications of diversity-oriented synthetic libraries and small molecules in drug discovery and chemical biology, reporting the results of key studies and forecasting the role of diversity-oriented synthesis in future biomedical research This book has been written and edited by leading international experts in organic synthesis and its applications. Their contributions are based on a thorough review of the current literature as well as their own firsthand experience developing synthetic methods and applications. Clearly written and extensively referenced, Diversity-Oriented Synthesis introduces novices to this highly promising field of research and serves as a springboard for experts to advance their own research studies and develop new applications.
Author: National Research Council
Publisher: National Academies Press
ISBN: 0309316553
Category : Science
Languages : en
Pages : 158
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Book Description
The tremendous progress in biology over the last half century - from Watson and Crick's elucidation of the structure of DNA to today's astonishing, rapid progress in the field of synthetic biology - has positioned us for significant innovation in chemical production. New bio-based chemicals, improved public health through improved drugs and diagnostics, and biofuels that reduce our dependency on oil are all results of research and innovation in the biological sciences. In the past decade, we have witnessed major advances made possible by biotechnology in areas such as rapid, low-cost DNA sequencing, metabolic engineering, and high-throughput screening. The manufacturing of chemicals using biological synthesis and engineering could expand even faster. A proactive strategy - implemented through the development of a technical roadmap similar to those that enabled sustained growth in the semiconductor industry and our explorations of space - is needed if we are to realize the widespread benefits of accelerating the industrialization of biology. Industrialization of Biology presents such a roadmap to achieve key technical milestones for chemical manufacturing through biological routes. This report examines the technical, economic, and societal factors that limit the adoption of bioprocessing in the chemical industry today and which, if surmounted, would markedly accelerate the advanced manufacturing of chemicals via industrial biotechnology. Working at the interface of synthetic chemistry, metabolic engineering, molecular biology, and synthetic biology, Industrialization of Biology identifies key technical goals for next-generation chemical manufacturing, then identifies the gaps in knowledge, tools, techniques, and systems required to meet those goals, and targets and timelines for achieving them. This report also considers the skills necessary to accomplish the roadmap goals, and what training opportunities are required to produce the cadre of skilled scientists and engineers needed.
Author: José Ciriaco-Pinheiro
Publisher:
ISBN:
Category : Computers
Languages : en
Pages : 0
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Book Description
In this chapter, firstly, we briefly review aspects of the approximation of quantum chemistry, molecular electrostatic potential (MEP), and chemometrics techniques, which are accredited as important tools in the development of chemical science and are frequently used in the study and design of bioactive compounds. Ultimately, we use MEP and pattern recognition (PR) techniques as tools to design nitrofuran compounds with biological activity against Trypanosoma cruzi (T. cruzi). PR models (PCA, HCA, KNN, SDA, and SIMCA) were constructed and demonstrated that 23 nitrofurans can be classified into two classes or groups: more active and less active according to their degrees of activity against T. cruzi. Properties such as charge on the N atom of the nitro group (QN1); the difference between the highest occupied molecular orbital (HOMO) energy and the lowest unoccupied molecular orbital (LUMO) energy (GAP energy); molecular representation of structure based on electron diffraction code of signal 5, unweighted (Mor05u); and Moriguchi water,Äìoctanol partition coefficient (MlogP) are responsible for the classification into more active and less active studied nitrofurans. It is interesting to notice that these properties represent three distinct classes of interactions between the nitrofurans and the biological receptor: electronic (QN1 and GAP energy), steric (Mor05u), and hydrophobic (MlogP). The results of the application of PR models on the validation set evidenced two nitrofuran compounds (compounds 25 and 30) as more promising for synthesis and biological assays, which in the future can be used to validate our PR models.
