Computational Phytochemistry (2nd Ed.)
Coordonnateurs : Sarker Satyajit Dey, Nahar Lutfun
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.
2. Response surface methodology in phytochemical research
3. Prediction of medicinal properties using mathematical models and computation, and selection of plant materials
4. Optimisation of extraction using mathematical models and computation
5. Application of computational methods in isolation of plant secondary metabolites
6. Application of computation in creating dereplicated phytochemical libraries
7. Application of computational methods in high throughput screening of phytochemicals
8. Prediction of structure based on spectral data using computational techniques
9. Application of mathematical models and computation in plant metabolomics
10. Application of computation in the study of biosynthesis of phytochemicals
11. Computational aids for assessing bioactivities
12. Computational approaches to phytochemical drug discovery
13. Virtual screening of phytochemicals
14. Predictive toxicology of phytochemicals
15. Network pharmacology in phytochemical research
Dr Lutfun Nahar, Chemistry honors graduate from Exeter University, obtained her PhD in Organic and Medicinal Chemistry from Aberdeen University. She is the Managing Editor of Phytochemical Analysis, a reviewer of 30 international journals, and in the Editorial Board of 15 international journals. She has published 360 scientific papers, reviews, books and book chapters in the area of Synthetic Organic Medicinal and Natural Products Chemistry. Her research interest includes several aspects of Medicinal and Natural Products Chemistry.
- 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
Date de parution : 03-2024
Ouvrage de 530 p.
15x22.8 cm
