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Protein Homology Modeling for Effective Drug Design

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Homology Modeling

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2627))

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Abstract

The effective drug design, especially for combating the multi-drug-resistant bacterial pathogens, requires more and more sophisticated procedures to obtain novel lead-like compounds. New classes of enzymes should be explored, especially those that help bacteria overcome existing treatments. The homology modeling is useful in obtaining the models of new enzymes; however, the active sites of them are sometimes present in closed conformations in the crystal structures, not suitable for drug design purposes. In such difficult cases, the combination of homology modeling, molecular dynamics simulations, and fragment screening can give satisfactory results.

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Acknowledgments

This work was supported by UOTT grant Inkubator Innowacyjności 4.0 to A.K.-B.

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Authors and Affiliations

  1. Faculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland

    Natalia Gniado, Pakhuri Mehta, Przemysław Miszta & Sławomir Filipek

  2. Department of Molecular Microbiology, Biological and Chemical Research Centre, Faculty of Biology, University of Warsaw, Warsaw, Poland

    Natalia Gniado & Agata Krawczyk-Balska

Authors
  1. Natalia Gniado
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  2. Agata Krawczyk-Balska
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  3. Pakhuri Mehta
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  4. Przemysław Miszta
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  5. Sławomir Filipek
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Corresponding author

Correspondence to Sławomir Filipek .

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Editors and Affiliations

  1. Faculty of Chemistry, University of Warsaw, Warsaw, Poland

    Sławomir Filipek

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Gniado, N., Krawczyk-Balska, A., Mehta, P., Miszta, P., Filipek, S. (2023). Protein Homology Modeling for Effective Drug Design. In: Filipek, S. (eds) Homology Modeling. Methods in Molecular Biology, vol 2627. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-2974-1_18

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  • DOI: https://doi.org/10.1007/978-1-0716-2974-1_18

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  • Publisher Name: Humana, New York, NY

  • Print ISBN: 978-1-0716-2973-4

  • Online ISBN: 978-1-0716-2974-1

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