Computational Phytochemistry - 1st Edition - ISBN: 9780128123645, 9780128125465

Computational Phytochemistry

1st Edition

Editors: Satyajit Sarker Lutfun Nahar
eBook ISBN: 9780128125465
Paperback ISBN: 9780128123645
Imprint: Elsevier
Published Date: 28th April 2018
Page Count: 364
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Computational Phytochemistry explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, thus 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 extract 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 role 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 are 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.

Key Features

  • Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research
  • Features clearly illustrated chapters contributed by highly reputed researchers
  • Covers all key areas in phytochemical research, including virtual screening and metabolomics


Experienced and inexperienced researchers working in the area of phytochemistry. Academics who teach phytochemistry, pharmacognosy and related topics in various undergraduate and postgraduate programs, and the students in those programs of study

Table of Contents

1. An introduction to computational phytochemistry
2. Prediction of medicinal properties using mathematical models and computation, and selection of plant materials
3. Optimization of extraction using mathematical models and computation
4. Application of computational methods in isolation of plant secondary metabolites
5. Application of computation in building dereplicated phytochemical libraries
6. High-throughput screening of phytochemicals: Application of computational methods
7. Prediction of structure based on spectral data using computational techniques
8. Application of mathematical models and computation in plant metabolomics
9. Application of computation in the biosynthesis of phytochemicals
10. Computational aids for assessing bioactivities
11. Virtual Screening of phytochemicals


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About the Editor

Satyajit Sarker

Satyajit Sarker is Director of the School of Pharmacy and Biomolecular Sciences & Professor of Pharmacy at Liverpool John Moores University, UK. A member of numerous professional bodies, his main research focus is on medicinally important aspects of natural products. With over 406 publications to his name, including 8 books, Prof Sarker has also been the Editor in Chief of the journal Phytochemical Analysis since 2010, Associate Editor of TANG Journal’ since 2011 and currently sits on the editorial/advisory boards of 22 journals.

Affiliations and Expertise

School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, UK

Lutfun Nahar

Lutfun Nahar is an Honorary Lecturer in the School of Pharmacy and Biomolecular Sciences at Liverpool John Moores University, UK. The Managing Editor of Phytochemical Analysis, Dr Nahar is on the editorial board of 8 journals, is a member of multiple professional bodies and has 257 publications to her name, including 6 books. Her scientific profile has been included in the Marquis ‘Who's Who in the World’ and ‘Who's Who in Science and Engineering’ since 2009 and 2010 respectively.

Affiliations and Expertise

School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, UK

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