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 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.

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 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.

Affiliations and Expertise

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

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