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Information of the project and the call

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The hydrophobic solvation of halogenated compounds. Thermodynamic study on contribution of halogen bonding in intermolecular complexes.

2015/19/B/ST4/02156

Keywords:

halogen bonding thermodynamics hydrophobic interactions supramolecular complexes

Descriptors:

  • ST4_13: Solid-state chemistry, surface physicochemistry
  • NZ1_3: Biophysics

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Instytut Biochemii i Biofizyki Polskiej Akademii Nauk

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Jarosław Poznański 

Number of co-investigators in the project: 6

Call: OPUS 10 - announced on 2015-09-15

Amount awarded: 998 100 PLN

Project start date (Y-m-d): 2016-06-17

Project end date (Y-m-d): 2020-03-16

Project duration:: 45 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

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

Equipment purchased [PL]

  1. Oprogramowanie - Yasara (3 700 PLN)
  2. Sredniej klasy laptop z podstawowym oprogramowaniem (2 szt.) (7 400 PLN)
  3. Gestosciomerz o dokladnosci 10-5 g/cc (125 000 PLN)
  4. Oprogramowanie (2 szt.) (7 000 PLN)

Information in the final report

  • Publication in academic press/journals (4)
  • Articles in post-conference publications (13)
  1. ITC-derived binding affinity may be biased due to titrant (nano)-aggregation. Binding of halogenated benzotriazoles to the catalytic domain of human protein kinase CK2
    Authors:
    Winiewska, Maria; Bugajska, Ewa; Poznanski, Jaroslaw
    Academic press:
    PLOS ONE (rok: 2017, tom: 12, strony: e0173260 (1-15)), Wydawca: PUBLIC LIBRARY SCIENCE, 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA
    Status:
    Published
    DOI:
    10.1371/journal.pone.0173260 - link to the publication
  2. Does the partial molar volume of a solute reflect the free energy of hydrophobic solvation?
    Authors:
    Anna Szymaniec-Rutkowska, Ewa Bugajska, Slawomir Kasperowicz, Kinga Mieczkowska, Agnieszka Maciejewska, Jarek Poznanski
    Academic press:
    JOURNAL OF MOLECULAR LIQUIDS (rok: 2019, tom: 293, strony: 1-11(111527)), Wydawca: ELSEVIER
    Status:
    Published
    DOI:
    10.1016/j.molliq.2019.111527 - link to the publication
  3. Halogen Atoms in the Protein−Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2
    Authors:
    Honorata Czapinska, Maria Winiewska-Szajewska, Anna Szymaniec-Rutkowska, Anna Piasecka, Matthias Bochtler, Jarosław Poznański
    Academic press:
    Journal of Physical Chemistry B (rok: 2021, tom: 125, strony: 2491-2503), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.0c10264 - link to the publication
  4. A competition between hydrophobic and electrostatic interactions in protein-ligand systems. Binding of heterogeneously halogenated benzotriazoles by the catalytic subunit of human protein kinase CK2.
    Authors:
    Kasperowicz S, Marzec E, Maciejewska AM, Trzybiński D, Bretner M, Woźniak K. Poznański J, Mieczkowska K
    Academic press:
    IUBMB life (rok: 2020, tom: 72, strony: 1211-1219), Wydawca: WILEY
    Status:
    Published
    DOI:
    10.1002/iub.2271 - link to the publication
  1. Partial molar volume - a tool for quantification of solvophobic effect. A case of halogenated benzotriazoles.
    Authors:
    Szymaniec A., Mieczkowska K., Kasperowicz S., Poznański J.
    Conference:
    9th Inhibitors of Protein Kinases Conference Challenges in Molecular Biology, Biophysics, and Biomedicine (rok: 2017, ), Wydawca: IBB PAS
    Data:
    konferencja 17-21 September
    Status:
    Published
  2. Perhalogenated benzotriazoles as ligands of protein kinase CK2. Synthesis and thermodynamic study
    Authors:
    Sławomir Kasperowicz, Ewa Bugajska, Jarosław Poznański, Kinga Mieczkowska
    Conference:
    2019 IUBMB Focused Meeting; 10th Inhibitors of Protein Kinases Conference joined with the 2nd Challenges in Molecular Biology, Biophysics and Biomedicine Meeting (rok: 2019, ), Wydawca: Institute of Biochemistry and Biophysics Polish Academy of Science
    Data:
    konferencja 43722
    Status:
    Published
  3. Application of optical methods for screening of protein ligand interactions
    Authors:
    Anna Szymaniec, Ewa Bugajska, Kinga Mieczkowska, Sławomir Kasperowicz, Jarosław Poznański
    Conference:
    Polish Photoscience Seminar, Krutyń, (rok: 2018, ), Wydawca: Intitute of Physical Chemistry PAS
    Data:
    konferencja 11-14 06 2018
    Status:
    Published
  4. Halogenation improves affinity towards biomolecules. Spectroscopic study of the binding of heterogeneously halogenated benzotriazoles at the ATP-bindng site of protein kinase CK2.
    Authors:
    Sławomir Kasperowicz, Ewa Bugajska, Jarosław Poznański, Kinga Mieczkowska
    Conference:
    Polish Photoscience Seminar 2019 (rok: 2019, ), Wydawca: Institute of Physical Chemistry of the Polish Academy of Sciences
    Data:
    konferencja 43632
    Status:
    Published
  5. Heterogeneously halogenated benzotriazoles: promising inhibitors of protein kinase CK2
    Authors:
    S. Kasperowicz, E. Bugajska, J. Poznanski, K. Mieczkowska
    Conference:
    44th FEBS Congress (rok: 2019, ), Wydawca: Wiley (FEBS OpenBio)
    Data:
    konferencja 43652
    Status:
    Published
  6. Does fluorine activate proximal halogen bonds – the thermodynamic study of ligand binding to the target protein
    Authors:
    S. Kasperowicz, E. Bugajska, J. Poznański, K. Mieczkowska
    Conference:
    19th European Symposium on Fluorine Chemistry (rok: 2019, ), Wydawca: University of Warsaw, CeNT (Oficyna Wydawniczo-Poligraficzna ADAM)
    Data:
    konferencja 43702
    Status:
    Published
  7. Partial Molar Volume - indicator of hydrophobic interactions.
    Authors:
    Szymaniec A., Mieczkowska K., Poznański J.
    Conference:
    Biomolecules and Nanostructures 6 (rok: 2017, ), Wydawca: European Physical Society
    Data:
    konferencja 10-14 May
    Status:
    Published
  8. Hydrophobicity of halogenated benzotriazole derivatives. Application of density measurements to determine the free energy of hydration.
    Authors:
    Anna Szymaniec, Ewa Bugajska, Kinga Mieczkowska, Sławomir Kasperowicz, Jarosław Poznański
    Conference:
    6th Internacional Iberian Biophysics Congress, Castellón (Spain) (rok: 2018, ), Wydawca: Universitat Jaume I
    Data:
    konferencja 20-22.06 2018
    Status:
    Published
  9. Uncontrolled ligand aggregation affects ITC-derived thermodynamic parameters: binding of brominated benzotriazoles by the catalytic domain of human protein kinase CK2
    Authors:
    Bugajska E., Winiewska M., Poznański J.
    Conference:
    Biomolecules and Nanostructures 6 (rok: 2017, ), Wydawca: European Physical Society
    Data:
    konferencja 10-14 May
    Status:
    Published
  10. Effect of the host molecule on the guest activity: binding of halogenated benzotriazoles to the catalytic subunit of human protein kinase CK2 in the presence of cyclodextrin
    Authors:
    E. Bugajska, A. Szymaniec-Rutkowska, J. Poznanski
    Conference:
    44th FEBS Congress (rok: 2019, ), Wydawca: Wiley (FEBS OpenBio)
    Data:
    konferencja 43652
    Status:
    Published
  11. Kinetics of ligand non-aggregates disintegration may affect its apparent inhibitory activity: ITC, MST and DLS studies on catalytic domain of human protein kinase CK2
    Authors:
    Bugajska E., Winiewska-Szajewska M., Poznański J.
    Conference:
    9th Inhibitors of Protein Kinases Conference Challenges in Molecular Biology, Biophysics, and Biomedicine (rok: 2017, ), Wydawca: IBB PAS
    Data:
    konferencja 17-21 September
    Status:
    Published
  12. Physicochemical characterisation of ligands of human protein kinase CK2– a tool to assess thermodynamic contribution of a halogen bond
    Authors:
    A. Szymaniec-Rutkowska, E. Bugajska, S. Kasperowicz, K. Mieczkowska, A. M. Maciejewska, J. Poznanski
    Conference:
    44th FEBS Congress (rok: 2019, ), Wydawca: Wiley (FEBS OpenBio)
    Data:
    konferencja 43652
    Status:
    Published
  13. Protein kinase CK2 as an attractive biomolecular target to study contribution of hydrophobic effect to overall free energy of protein-ligand interactions
    Authors:
    Anna Szymaniec-Rutkowska, Ewa Bugajska, Sławomir Kasperowicz, Kinga Mieczkowska, Agnieszka M. Maciejewska, Jarosław Poznańsk
    Conference:
    2019 IUBMB Focused Meeting; 10th Inhibitors of Protein Kinases Conference joined with the 2nd Challenges in Molecular Biology, Biophysics and Biomedicine Meeting (rok: 2019, ), Wydawca: Institute of Biochemistry and Biophysics Polish Academy of Science
    Data:
    konferencja 43722
    Status:
    Published

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