Computational Phytochemistry

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Satyajit Dey Sarker (Director, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK) Lutfun Nahar (School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, UK)

Computational Phytochemistry

Satyajit Dey Sarker (Director, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK), Lutfun Nahar (School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, UK)

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English

Elsevier - Health Sciences Division
15 March 2024

Pharmacology; Organic chemistry; Physical chemistry; Botany & plant sciences

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.

Edited by: Satyajit Dey Sarker (Director School of Pharmacy and Biomolecular Sciences Liverpool John Moores University Liverpool UK), Lutfun Nahar (School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, UK)
Imprint: Elsevier - Health Sciences Division
Country of Publication: United States
Edition: 2nd edition
Dimensions: Height: 229mm, Width: 152mm,
Weight: 820g
ISBN: 9780443161025
ISBN 10: 044316102X
Pages: 530
Publication Date: 15 March 2024
Audience: Professional and scholarly , Undergraduate
Format: Paperback
Publisher's Status: Active

1. Computational phytochemistry: An overview 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

Prof Satyajit Sarker, the Editor-in-Chief of Phytochemical Analysis, and the former President of the Phytochemical Society of Europe (2018-20), is the Director of School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University. He has recently been awarded with an Honorary Professorship at the University of East Anglia (2020-24). He obtained BPharm (Hons) and MPharm degrees from Dhaka University, and completed his PhD in Phytochemistry from Strathclyde University, Glasgow, UK. His research focuses on anticancer, anti-inflammatory, antimalarial, antimicrobial, chemopreventive and wound-healing properties of phytochemicals. Prof Sarker is in the Editorial Board of >35 international journals. 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.