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.
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Table of Contents
1. Phytochemistry, history and progress in drug discovery 2. Trends in modern-day drug discovery and development: a glance in the present millennium 3. Computational phytochemistry, databases and tools 4. Computational approaches in drug discovery from phytochemicals 5. Informatics and database for phytochemical drug discovery 6. In silico approaches in repurposing of bioactive natural products for drug discovery 7. Virtual screening of phytochemicals for drug discovery 8. Roles of metagenomics and metabolomics in computational drug discovery 9. Molecular docking and molecular dynamics in natural products-based drug discovery 10. Computational screening of phytochemicals for antibacterial drug discovery 11. Computational screening of phytochemicals for antiviral drug discovery 12. Computational screening of phytochemicals for antiparasitic drug discovery 13. Computational screening of phytochemicals for antidiabetic drug discovery 14. Computational screening of phytochemicals for anticancer drug discovery 15. Application of artificial intelligence and machine learning in natural products-based drug discovery 16. Roles of AI and machine learning approach in natural products-based drug discovery 17. Application of density functional theory (DFT) and response surface methodology (RSM) in drug discovery 18. Therapeutic potentials of medicinal plants and significance of computational tools in anticancer drug discovery
Authors
Chukwuebuka Egbuna Chartered Chemist and Academic Researcher, Nigeria.Chukwuebuka Egbuna (PhD) is a chartered chemist and academic researcher. He is a member of the Institute of Chartered Chemists of Nigeria (ICCON), the Nigerian Society of Biochemistry and Molecular Biology (NSBMB), and the Royal Society of Chemistry (RSC) (United Kingdom). Dr. Egbuna is the founder and editor of the Elsevier book series on Drug Discovery Update. The series includes books, monographs, and edited collections from all areas of drug discovery including emerging therapeutic claims for the treatment of diseases. He has published research articles in many international journals of repute and is ranked among the top 500 Nigerian scientists in SciVal/SCOPUS. He has edited more than 25 books with Elsevier, Springer, Wiley, and Taylor & Francis. His most recent book is the three volume Coronavirus Drug Discovery, published by Elsevier. Dr. Egbuna is the founder and the publishing director of IPS Intelligentsia Publishing Services.
Mithun Rudrapal Rasiklal M. Dhariwal Institute of Pharmaceutical Education and Research, India. Mithun Rudrapal is an Associate Professor and Head at the Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education and Research, Pune, India. Dr. Rudrapal has been actively engaged in teaching and research in the field of Pharmaceutical and Allied Sciences for more than 12 years. He has over 100 publications in peer-reviewed international journals to his credit and has filed a number of Indian patents. In addition, Dr. Rudrapal is the author or editor over a dozen published or forthcoming books or book chapters. Dr. Rudrapal works in the area of Medicinal Chemistry, CADD, Pharmacology, Drug Repurposing, Phytochemistry, Herbal Drugs and Nanophytotherapeutics. His research interests include discovery and development of drugs for infectious diseases, diabetes and inflammatory disorders from synthetic as well as plant sources. Habibu Tijjani Department of Biochemistry, Natural Product Research Laboratory, Bauchi State University Gadau, Nigeria. Habibu Tijjani works in the Department of Biochemistry, Natural Product Research Laboratory at Bauchi State University Gadau in Nigeria.
