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Multi-Target Drug Design Using Chem-Bioinformatic Approaches pp 187–201Cite as

Computational Studies on Natural Products for the Development of Multi-target Drugs

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Part of the book series: Methods in Pharmacology and Toxicology ((MIPT))

Abstract

Secondary plant metabolites represent “privileged structures” in drug development; they frequently interact with multiple protein targets within the body. For example, the anti-inflammatory natural product resveratrol from red wine has been shown to be active on over ten targets. Computational methods allow us to tackle the complexity of plant extracts, which often contain multiple active structures, which are in turn interacting with multiple targets. Virtual screening-based target fishing with pharmacophore modeling can help to identify protein targets, and docking simulations can be employed to propose a binding mechanism. Computational methods also play an important role in the analysis of plant extracts. Dereplication databases can be used to compare mass spectra of new extracts to a database of literature data to identify already known natural products. Activity networks of plant constituents help to understand the effect of extracts on specific pathologies and help to determine the active principles. We provide an overview, over the currently used computational methods in natural product research.

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Authors and Affiliations

  1. Institute of Pharmacy/Pharmacognosy and Center for Molecular Biosciences Innsbruck, University of Innsbruck, Innsbruck, Austria

    Veronika Temml

  2. Institute of Pharmacy/Pharmaceutical Chemistry and Center for Molecular Biosciences Innsbruck, University of Innsbruck, Innsbruck, Austria

    Daniela Schuster

  3. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Paracelsus Medical University Salzburg, Salzburg, Austria

    Daniela Schuster

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  1. Veronika Temml
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Correspondence to Daniela Schuster .

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Editors and Affiliations

  1. Department of Pharmaceutical Technology, Jadavpur University, Kolkata, West Bengal, India

    Kunal Roy

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Temml, V., Schuster, D. (2018). Computational Studies on Natural Products for the Development of Multi-target Drugs. In: Roy, K. (eds) Multi-Target Drug Design Using Chem-Bioinformatic Approaches. Methods in Pharmacology and Toxicology. Humana Press, New York, NY. https://doi.org/10.1007/7653_2018_18

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  • DOI: https://doi.org/10.1007/7653_2018_18

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