Preprint / Version 1

Phytochemicals in Drug Discovery—A Confluence of Tradition and Innovation

Authors

  • Patience Chihomvu Compound Synthesis and Management, Discovery Sciences, Biopharmaceuticals R&D, AstraZeneca, 431 83 Mölndal, Sweden
  • A Ganesan School of Chemistry, Pharmacy & Pharmacology, University of East Anglia, Norwich Research Park, Norwich NR4 7TJ, UK; [email protected]
  • Simon Gibbons Natural and Medical Sciences Research Center, University of Nizwa, Birkat Al Mawz 616, Oman; [email protected]
  • Kevin Woollard Bioscience Renal, Research and Early Development, Cardiovascular, Renal and Metabolic, BioPharmaceuticals R&D, AstraZeneca, Cambridge CB21 6GH, UK; [email protected]
  • Martin Hayes Compound Synthesis and Management, Discovery Sciences, Biopharmaceuticals R&D, AstraZeneca, 431 83 Mölndal, Sweden

Keywords:

phytochemicals, natural products, traditional medicine

Abstract

Phytochemicals have a long and successful history in drug discovery. With recent advancements in analytical techniques and methodologies, discovering bioactive leads from natural compounds has become easier. Computational techniques like molecular docking, QSAR modelling and machine learning, and network pharmacology are among the most promising new tools that allow researchers to make predictions concerning natural products’ potential targets, thereby guiding experimental validation efforts. Additionally, approaches like LC-MS or LC-NMR speed up compound identification by streamlining analytical processes. Integrating structural and computational biology aids in lead identification, thus providing invaluable information to understand how phytochemicals interact with potential targets in the body. An emerging computational approach is machine learning involving QSAR modelling and deep neural networks that interrelate phytochemical properties with diverse physiological activities such as antimicrobial or anticancer effects. Keywords: phytochemicals, natural products, traditional medicine

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