Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination, and bioactivity testing, researchers can obtain highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with or looking to incorporate computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites, and building dereplicated phytochemical libraries. The roles of high-throughput screening, spectral data for structural prediction, plant metabolomics, and biosynthesis are all reviewed before the application of computational aids for assessing bioactivities and virtual screening is discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction, and application of active agents from natural products. This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals. - Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research - Features clearly illustrated chapters contributed by highly reputable researchers - Covers all key areas in phytochemical research, including virtual screening and metabolomics

Phytochemistry, Computational Tools and Databases in Drug Discovery presents the state-of-the-art in computational methods and techniques for drug discovery studies from medicinal plants. Various tools and databases for virtual screening and characterization of plant bioactive compounds and their subsequent predictions on biological targets for the discovery of new drugs against specific diseases are presented, along with computational tools for the prediction of the toxic effects of phytochemicals on living systems. The book also provides in-depth insight on the applications of these computational tools as well as the databases that describe the interactions of phytochemicals with diseases along with predictions for druggable bioactive compounds. Useful for drug developers, medicinal chemists, toxicologists, phytochemists, plant biochemists and analytical chemists, this book clearly presents the various computational techniques, tools and databases for phytochemical research. - Provides the various databases, methods and procedures for computational drug discovery in plants - Includes insights into the predictors for properties of phytochemicals against different diseases - Discusses the applications of computational tools and their databases

Phytochemistry, Computational Tools and Databases in Drug Discovery presents the state-of-the-art in computational methods and techniques for drug discovery studies from medicinal plants. Various tools and databases for virtual screening and characterization of plant bioactive compounds and their subsequent predictions on biological targets for the discovery of new drugs against specific diseases are presented, along with computational tools for the prediction of the toxic effects of phytochemicals on living systems. The book also provides in-depth insight on the applications of these computational tools as well as the databases that describe the interactions of phytochemicals with diseases along with predictions for druggable bioactive compounds. Useful for drug developers, medicinal chemists, toxicologists, phytochemists, plant biochemists and analytical chemists, this book clearly presents the various computational techniques, tools and databases for phytochemical research. Provides the various databases, methods and procedures for computational drug discovery in plants Includes insights into the predictors for properties of phytochemicals against different diseases Discusses the applications of computational tools and their databases

This first book in this three-volume set provides comprehensive coverage of a wide range of topics in phytochemistry. With chapters from professional specialists from key institutions around the world, the volume starts with an introduction to phytochemistry and details the fundamentals. Part II discusses the state-of-the-art modern methods and techniques in phytochemical research, while Part III provides an informative overview of computational phytochemistry and its applications. Part IV presents novel research findings in the discovery of drugs that will be effective in the treatment of diseases. The chapters are drawn carefully and integrated sequentially to aid flow, consistency, and continuity.

This first book in this three-volume set provides comprehensive coverage of a wide range of topics in phytochemistry. With chapters from professional specialists from key institutions around the world, the volume starts with an introduction to phytochemistry and details the fundamentals. Part II discusses the state-of-the-art modern methods and techniques in phytochemical research, while Part III provides an informative overview of computational phytochemistry and its applications. Part IV presents novel research findings in the discovery of drugs that will be effective in the treatment of diseases. The chapters are drawn carefully and integrated sequentially to aid flow, consistency, and continuity.

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The fourth volume of this series features four chapters covering natural lead compounds, computer aided drug discovery methods in Parkinson’s Disease therapy, studies of aminoacyl tRNA synthetase inhibition in bacteria, computational modeling of halogen bonds in biological systems and molecular classification of caffeine and its metabolites.

The 3-volume set, Phytochemistry, covers a wide selection of topics in phytochemistry and provides a wealth of information on the fundamentals, new applications, methods and modern analytical techniques, state-of-the-art approaches, and computational techniques. With chapters from professional specialists in their fields from around the world, the volumes deliver a comprehensive coverage of phytochemistry. Phytochemistry is a multidisciplinary field, so this book will appeal to students in both upper-level students, faculty, researchers, and industry professionals in a number of fields, including biological science, biochemistry, pharmacy, food and medicinal chemistry, systematic botany and taxonomy, ethnobotany, conservation biology, plant genetic and metabolomics, evolutionary sciences, and plant pathology.

Medicinal and aromatic plants are beneficial to human health. Plant-derived molecules possess biological activities that can be used to prevent many infectious diseases and metabolic disorders. Ethnobotany and Ethnopharmacology of Medicinal and Aromatic Plants summarizes techniques and methods used to study the biological activities of plant-derived extracts and compounds to study ethnobotanical and ethnopharmacological features of medicinal and aromatic plants. This book: Includes computational approaches to study the pharmacological properties of biomolecules in medicinal and aromatic plants. Details methods in ethnopharmacology including chromatographical and analytical techniques. Demonstrates trends in sustainable use and management of medicinal and aromatic plants. Features information on databases and tools used in computational phytochemistry for drug designing and discovery. Elucidates the importance of phytochemicals as immunomodulators in herbal drug development including their nanoformulations. A volume in the Exploring Medicinal Plants series, Ethnobotany and Ethnopharmacology of Medicinal and Aromatic Plants will be of interest to those working with plant extracts, including botanists and ethnobotanists, pharmacologists and ethnopharmacologists, as well as scientists and researchers interested in natural compounds and their potential applications.

This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals from pharmaceutical industry interested in drug design and discovery.

This book presents selected, high-quality research papers from the International Conference on Electronic Systems and Intelligent Computing (ESIC 2020), held at NIT Yupia, Arunachal Pradesh, India, on 2 – 4 March 2020. Discussing the latest challenges and solutions in the field of smart computing, cyber-physical systems and intelligent technologies, it includes papers based on original theoretical, practical and experimental simulations, developments, applications, measurements, and testing. The applications and solutions featured provide valuable reference material for future product development.