Computational Phytochemistry

Computational Phytochemistry

1st Edition - April 28, 2018

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  • Editors: Satyajit Sarker, Lutfun Nahar
  • Paperback ISBN: 9780128123645
  • eBook ISBN: 9780128125465

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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

Product details

  • No. of pages: 364
  • Language: English
  • Copyright: © Elsevier 2018
  • Published: April 28, 2018
  • Imprint: Elsevier
  • Paperback ISBN: 9780128123645
  • eBook ISBN: 9780128125465

About the Editors

Satyajit Sarker

Satyajit Sarker
Prof Satyajit D 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 is a Pharmacy Professor and the Founding Head of the Centre for Natural Products Discovery, launched in January 2019. He served as a Visiting Scientist (Guest Professor), awarded by the Chinese Academy of Sciences to carry out a joint research project at the Wuhan Botanical Garden, and a Visiting Professor at the School of Medicine, Taylor’s University, Malaysia (May 2019 – April 2021). 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 including Biochemical Systematics and Ecology, Current Medicinal Chemistry, Current Trends in Medicinal Chemistry, DARU, Diversity, Molecules andPhytomedicine Plus, and a reviewer for over 80 journals. He co-authored/co-edited 15 books, of which, the popular textbook, Chemistry for Pharmacy Students (Wiley & Sons) first published in 2007 and the second edition in 2019, has been translated in Indonesian, Japanese, Greek and Portuguese languages. Prof Sarker has published well over 650 publications to date.

Affiliations and Expertise

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

Lutfun Nahar

Lutfun Nahar
Dr Lutfun Nahar, Chemistry honors graduate from Exeter University, obtained her PhD in Organic and Medicinal Chemistry from Aberdeen University. She is currently working at Liverpool John Moores University. Previously she held several posts including Senior Lecturer in Pharmaceutical and Medicinal Chemistry at Wolverhampton University, Lecturer in Medicinal Chemistry at Robert Gordon University, Research Fellow at Ulster University, Visiting Professor at Tripoli University, Research Scientist at Rowett Research Institute, Medical Research Council Fellow at Robert Gordon University and Post-doctoral Fellow at 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. She co-authored the popular textbook, Chemistry for Pharmacy Students (Wiley & Sons) in 2007, which was subsequently translated in Japanese, Greek and Portuguese languages; the second edition will be published in 2019. She is also the co-author of the book, Steorid Dimers (Wiley & Sons), published in 2012. She co-edited the third editon of Natural Products Isolation (Humana Press-Springer-Verlag), published in 2012. Computational Phytochemistry (Elsevier), published in April 2018, is the latest contribution from Dr Nahar and Prof Sarker. Dr Nahar has Google citations: 8800, h-index: 43 and i10-index: 192, and ResearchGate score: 43.51. Her research interest includes several aspects of Medicinal and Natural Products Chemistry. Her scientific profile has been published in every edition of the Marquis "Who’s Who in the World" since 2009 and "Who's Who in Science and Engineering" since 2010.

Affiliations and Expertise

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

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