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

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

PHYTOCHEMICAL DRUG DISCOVERY FOR CENTRAL NERVOUS SYSTEM DISORDERS Understand herbal and plant-based treatments for chronic disorders with this groundbreaking work Due in part to the aging of the global population, disorders of the central nervous system have become an increasingly grave public health concern in recent years. Demand for pharmaceutical treatments has been correspondingly high, but there are many barriers to the successful development of effective synthetic drugs. Phytomedicines, or plant-based and herbal medicines, have proven to be an effective alternative, boasting lower toxicity and cost and higher efficacy, and one that demands greater research and broader-based practitioner knowledge. Phytochemical Drug Discovery for Central Nervous System Disorders meets this demand with a timely, clearly-structured guide. It thorough coverage presents a wide range of phytochemicals with potential as candidates for drug discovery, describing their sources, properties, and therapeutic efficacy. The result is a vital contribution to the ongoing fight against central nervous system (CNS) disorders. Phytochemical Drug Discovery for Central Nervous System Disorders readers will also find: Detailed treatment of CNS-active plant products, neuroprotective chemicals, plant-based nutraceutical products, and more Up-to-date information on FDA-approved drugs and existing plant-based products used to treat CNS disorders An authorial team featuring experts from across the globe Phytochemical Drug Discovery for Central Nervous System Disorders is essential for drug discovery scientists, drug developers, medicinal chemists, biochemists, and any researchers and professionals in the health care or pharmaceutical industries.

Cannabis and Khat in Drug Discovery: The Discovery Pipeline and the Endocannabinoid System provides comprehensive coverage of two important psychoactive plants: Khat and Cannabis. Initial research has found that compounds and derivatives from Cannabis and Khat are found to have promising properties that can be used for the discovery, design and development of potential drug leads against various diseases. This book extensively discusses the drug discovery and allied sciences of these compounds in the drug discovery pipeline, including basic research and computer aided modeling in ligand-drug interactions and their interactions with the endocannabinoid system. Categorized into sections including, chemical analyses and bioassays, medicinal chemistry, chemical biology and pharmacology, clinical applications, and policy and regulations, this book covers the methods and protocols involved and will be of interest to students, researchers, policymakers and all those involved in drug discovery research. - Covers the medicinal chemistry, pharmacology and biological chemistry of cannabis, khat, their constituent compounds and metabolites - Presents both the adverse and the beneficial entities to health and drug discovery - Includes detailed methods and protocol information to allow easy replication and application

The multidisciplinary applications of natural science in drug discovery are essential for identifying and developing new drugs and represent a promising area of research. Drug discovery is a complex and challenging process that involves multiple disciplines, including biology, chemistry, pharmacology, and medicine. One of the most interesting areas of drug discovery is using natural science, which involves the study of natural products and their potential therapeutic benefits, in which the research literature has previously been lacking appropriate attention. Multidisciplinary Applications of Natural Science for Drug Discovery and Integrative Medicine is a research book that bridges the gap between traditional and natural science approaches to identify new drug molecules in treating various diseases. The book focuses on allopathic and complementary medicine. It takes a cross-disciplinary examination of biology, chemistry, pharmacology, mathematics, physics, and medicine. This book is suitable for researchers, post-doctoral fellows, graduate students, and post-graduate students interested in exploring natural science's multidisciplinary applications in drug discovery and integrative medicine.

Biochemical and Molecular Pharmacology in Drug Discovery comprises fundamental biochemical and molecular aspects of drug discovery and basic understanding of modern drug discovery approaches along with certain key topics related to molecular pharmacology of drugs and therapeutics. Molecular pharmacology has gained significant momentum among researchers, scientists, and academicians because of its increasing interest in drug discovery research across the globe. Molecular pharmacology involves a fundamental understanding of drug actions at the molecular level with the help of several tools and techniques of biochemical and molecular biology. It explains the phenomena of drug-target interactions considering different biochemical systems and cellular strategies. With the advent of technologies, current advances and research trends move toward molecular and/or target-based drug design and discovery. Through this book, readers will be able to gain skills and knowledge with a thorough understanding of the subject of biochemical and molecular pharmacology, in a comprehensive and systematic manner with special reference to recent advances in drug discovery research. - Highlights the fundamentals of biochemical and molecular aspects, with reference to drug discovery research - Depicts modern drug discovery approaches such as reverse pharmacology, drug repositioning, and CADD in the context of current research updates - Summarizes recent developments in the molecular pharmacology of novel drugs/ therapeutic molecules

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.