Phytochemistry, Computational Tools and Databases in Drug Discovery

Phytochemistry, Computational Tools and Databases in Drug Discovery

1st Edition - August 1, 2022

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  • Editors: Chukwuebuka Egbuna, Habibu Tijjani, Mithun Rudrapal
  • Paperback ISBN: 9780323905930

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Description

Phytochemistry, Computational Tools and Databases in Drug Discovery presents the state-of-the-art in computational methods and techniques for drug discovery studies from medicinal plants. Various tools and databases for virtual screening and characterization of plant bioactive compounds and their subsequent predictions on biological targets for the discovery of new drugs against specific diseases are presented, along with computational tools for the prediction of the toxic effects of phytochemicals on living systems. The book also provides in-depth insight on the applications of these computational tools as well as the databases that describe the interactions of phytochemicals with diseases along with predictions for druggable bioactive compounds. Useful for drug developers, medicinal chemists, toxicologists, phytochemists, plant biochemists and analytical chemists, this book clearly presents the various computational techniques, tools and databases for phytochemical research.

Key Features

  • Provides the various databases, methods and procedures for computational drug discovery in plants
  • Includes insights into the predictors for properties of phytochemicals against different diseases
  • Discusses the applications of computational tools and their databases

Readership

Drug developers, medicinal chemists, toxicologists, phytochemists, plant biochemists, chemical ecologists, analytical chemists; Industrialists, students, teachers, regulatory agencies

Table of Contents

  • 1. Introduction to phytochemistry and strategies for natural products derived drug discovery
    2. Computational approaches to drug design and discovery
    3. Computational tools and techniques in phytochemical drug discovery
    4. Computer-aided phytochemical screening and characterization
    5. Informatics and databases for phytochemical drug discovery
    6. Computational high-throughput screening of phytochemicals
    7. Virtual screening of novel bioactive phytochemicals
    8. Computational prediction of phytochemicals biosynthesis
    9. Computational prediction of phytochemicals toxicity
    10. Computational designing and optimization of phytochemical leads
    11. In silico models for pharmacological predictions
    12. Molecular docking in drug discovery
    13. Molecular dynamics simulation in drug discovery
    14. In silico predictions of phytochemicals against world deadliest viral infections
    15. In silico predictions of phytochemicals against world deadliest bacterial infections
    16. In silico predictions of phytochemicals against world deadliest fungal infections
    17. In silico predictions of phytochemicals against world deadliest parasitic infections
    18. In silico predictions of phytochemicals against world deadliest cancers
    19. In silico remodelling and repurposing of phytochemicals for drug discovery
    20. Application of DFT method in drug discovery
    21. Response Surface Methodology (RSM) in phytochemistry
    22. Computational methods in metagenomics and metabolomics for drug discovery

Product details

  • No. of pages: 450
  • Language: English
  • Copyright: © Elsevier 2022
  • Published: August 1, 2022
  • Imprint: Elsevier
  • Paperback ISBN: 9780323905930

About the Editors

Chukwuebuka Egbuna

Chukwuebuka Egbuna is a chartered chemist, a chemical analyst, and an academic researcher. He is a member of the Institute of Chartered Chemists of Nigeria (ICCON), the Nigerian Society of Biochemistry and Molecular Biology (NSBMB), the Society of Quality Assurance (SQA) (USA), and the Royal Society of Chemistry (RSC) (United Kingdom). Egbuna is also an editor of new Elsevier series on Drug Discovery Update. The series includes books, monographs and edited collections from all areas of drug discovery, including emerging therapeutic claims for the treatment of diseases. He has been engaged in a number of roles at New Divine Favor Pharmaceutical Industry Limited, Akuzor Nkpor, Anambra State, Nigeria, and Chukwuemeka Odumegwu Ojukwu University (COOU) in Nigeria. He has collaboratively worked and published quite a number of research articles in the area of phytochemistry, nutrition and toxicology and related areas. He is a reviewer and editorial board member of various journals, including serving as a website administrator for the Tropical Journal of Applied Natural Sciences (TJANS), a journal of the faculty of Natural Sciences, COOU and as an advisory board member under toxicology for the book publisher, Cambridge Scholar Publishing. His primary research interests are in phytochemistry, nutrition and toxicology, food and medicinal chemistry, and analytical biochemistry.

Affiliations and Expertise

Nutritional Biochemistry Unit, Africa Centre of Excellence in Public Health and Toxicological Research (ACE-PUTOR), University of Port-Harcourt, Rivers State; Department of Biochemistry, Chukwuemeka Odumegwu Ojukwu University, Uli, Nigeria

Habibu Tijjani

Habibu Tijjani works in the Department of Biochemistry, Natural Product Research Laboratory at Bauchi State University Gadau in Nigeria.

Affiliations and Expertise

Department of Biochemistry, Natural Product Research Laboratory, Bauchi State University Gadau, Nigeria

Mithun Rudrapal

Mithun Rudrapal, PhD, FIC, is presently working as Associate Professor and Head at the Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education & Research (Affiliated to Savitribai Phule Pune University), Pune, Maharashtra, India. Dr. Rudrapal has been actively engaged in teaching and research in the field of Pharmaceutical and Allied Sciences for more than 12 years. He has over 100 publications in peer-reviewed international journals to his credit and has filed a number of Indian patents. In addition, Dr. Rudrapal is the author or editor over a dozen published or forthcoming book chapters or books. Dr. Rudrapal works in the area of Medicinal Chemistry, CADD, Drug Repurposing, Phytomedicine and Nanophytotherapeutics. His research interests include discovery and development of drugs for infectious diseases, diabetes and inflammatory disorders from synthetic as well as plant sources.

Affiliations and Expertise

Associate Professor and HoD at the Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education & Research (Affiliated to Savitribai Phule Pune University, Pune), Pune, Maharashtra, India

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