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Information on the principal investigator and host institution

Information of the project and the call

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Fluorine substitution – a new algorithm for increasing biological activity

2019/35/N/NZ7/04312

Keywords:

fluorine drug design pharmacodynamics H-bonds hydrogen bonding quantum-mechanical calculations

Descriptors:

  • NZ7_14: Pharmacy, pharmacotherapy, pharmacology
  • ST4_4: Theoretical and computational chemistry

Panel:

NZ7 - Diagnostic tools, therapies and public health: public health, epidemiology, environmental health risks and occupational medicine, medical ethics, drug discovery and therapies, pharmacology

Host institution :

Instytut Farmakologii im. Jerzego Maja Polskiej Akademii Nauk

woj.

Other projects carried out by the institution 

Principal investigator (from the host institution):

Wojciech Pietruś 

Number of co-investigators in the project: 3

Call: PRELUDIUM 18 - announced on 2019-09-16

Amount awarded: 132 600 PLN

Project start date (Y-m-d): 2020-07-22

Project end date (Y-m-d): 2023-07-21

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Project description

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Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Information in the final report

  • Publication in academic press/journals (8)
  1. Tuning the Biological Activity of PI3Kδ Inhibitor by the Introduction of a Fluorine Atom Using the Computational Workflow
    Authors:
    Wojciech Pietruś, Mariola Stypik, Marcin Zagozda, Martyna Banach, Lidia Gurba-Bryśkiewicz, Wioleta Maruszak, Arkadiusz Leniak, Rafał Kurczab, Zbigniew Ochal, Krzysztof Dubiel, Maciej Wieczorek
    Academic press:
    Molecules (rok: 2023, tom: 28, strony: 3531), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules28083531 - link to the publication
  2. Overcoming undesirable hERG affinity by incorporating fluorine atoms: A case of MAO-B inhibitors derived from 1 H-pyrrolo-[3,2-c]quinolines
    Authors:
    Katarzyna Grychowska, Agnieszka Olejarz-Maciej, Klaudia Blicharz, Wojciech Pietruś, Tadeusz Karcz, Rafał Kurczab, Paulina Koczurkiewicz, Agata Doroz-Płonka, Gniewomir Latacz, Abdul Raheem Keeri, Kamil Piska, Grzegorz Satała, Joanna Pęgiel, Wojciech Trybała, Magdalena Jastrzębska-Więsek, Andrzej J Bojarski, Frédéric Lamaty, Anna Partyka, Maria Walczak, Martyna Krawczyk, Natalia Malikowska-Racia, Piotr Popik, Paweł Zajdel
    Academic press:
    European Journal of Medicinal Chemistry (rok: 2022, tom: 236, strony: 114329), Wydawca: Elsevier Masson
    Status:
    Published
    DOI:
    10.1016/j.ejmech.2022.114329 - link to the publication
  3. Overcoming undesirable hERG affinity by incorporating fluorine atoms: A case of MAO-B inhibitors derived from 1 H-pyrrolo-[3,2-c]quinolines
    Authors:
    Katarzyna Grychowska, Agnieszka Olejarz-Maciej, Klaudia Blicharz, Wojciech Pietruś, Tadeusz Karcz, Rafał Kurczab, Paulina Koczurkiewicz, Agata Doroz-Płonka, Gniewomir Latacz, Abdul Raheem Keeri, Kamil Piska, Grzegorz Satała, Joanna Pęgiel, Wojciech Trybała, Magdalena Jastrzębska-Więsek, Andrzej J Bojarski, Frédéric Lamaty, Anna Partyka, Maria Walczak, Martyna Krawczyk, Natalia Malikowska-Racia, Piotr Popik, Paweł Zajdel
    Academic press:
    European Journal of Medicinal Chemistry (rok: 2022, tom: 236, strony: 114329), Wydawca: Elsevier Masson
    Status:
    Published
    DOI:
    10.1016/j.ejmech.2022.114329 - link to the publication
  4. Isomeric Activity Cliffs—A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands
    Authors:
    Wojciech Pietruś, Rafał Kurczab, Dawid Warszycki, Andrzej J Bojarski, Jürgen Bajorath
    Academic press:
    Molecules (rok: 2023, tom: 28, strony: 490), Wydawca: Multidisciplinary Digital Publishing Institute
    Status:
    Published
    DOI:
    10.3390/molecules28020490 - link to the publication
  5. Hydrogen Bonds with Fluorine in Ligand–Protein Complexes-the PDB Analysis and Energy Calculations
    Authors:
    Wojciech Pietruś, Rafał Kafel, Andrzej J. Bojarski, Rafał Kurczab
    Academic press:
    Molecules (rok: 2022, tom: 27, strony: 1005), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules27031005 - link to the publication
  6. Hydrogen Bonds with Fluorine in Ligand–Protein Complexes-the PDB Analysis and Energy Calculations
    Authors:
    Wojciech Pietruś, Rafał Kafel, Andrzej J. Bojarski, Rafał Kurczab
    Academic press:
    Molecules (rok: 2022, tom: 27, strony: 1005), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules27031005 - link to the publication
  7. Isomeric Activity Cliffs—A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands
    Authors:
    Wojciech Pietruś, Rafał Kurczab, Dawid Warszycki, Andrzej J Bojarski, Jürgen Bajorath
    Academic press:
    Molecules (rok: 2023, tom: 28, strony: 490), Wydawca: Multidisciplinary Digital Publishing Institute
    Status:
    Published
    DOI:
    10.3390/molecules28020490 - link to the publication
  8. Hydrogen Bonds with Fluorine in Ligand–Protein Complexes-the PDB Analysis and Energy Calculations
    Authors:
    Wojciech Pietruś, Rafał Kafel, Andrzej J. Bojarski, Rafał Kurczab
    Academic press:
    Molecules (rok: 2022, tom: 27, strony: 1005), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules27031005 - link to the publication

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