Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Structure and charge distribution in crystals as a source of information on interactions of pharmaceutical substances

2012/04/A/ST5/00609

Keywords:

Quantitative charge density studies of single crystals energy of interactions pharmaceutical substances minerals anharmonic vibrations of hydrogen atoms

Descriptors:

  • ST5_1: Structural properties of materials
  • ST5_19:
  • ST5_16:

Panel:

ST5 - Materials: materials synthesis, structure-properties relations, advanced and functional materials with designed properties, (macro)molecular architecture, material engineering

Host institution :

Uniwersytet Warszawski, Wydział Chemii

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Krzysztof Woźniak 

Number of co-investigators in the project: 6

Call: MAESTRO 2 - announced on 2011-12-15

Amount awarded: 2 970 219 PLN

Project start date (Y-m-d): 2013-01-02

Project end date (Y-m-d): 2018-12-01

Project duration:: 71 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Komora rękawicowa (100 000 PLN)
  2. Komputery + oprogramowanie (6 szt.) (36 000 PLN)
  3. Rotametr laboratoryjny.
  4. Higrometry do pomiary wilgotnosci i czujniki do pomiaru wilgotności.
  5. Wyposażenie stanowiska syntetycznego (60 000 PLN)

Information in the final report

  • Publication in academic press/journals (40)
  • Articles in post-conference publications (1)
  1. Bromine Atom Interactions in Biologically Active Acrylamide Derivatives
    Authors:
    Maura Malińska, Izabela Fokt, Waldemar Priebe, Krzysztof Woźniak
    Academic press:
    Crystal Growth and Design (rok: 2015, tom: 15(6), strony: 2632-2642), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/cg501598h - link to the publication
  2. Effect of vitamin D conformation on interactions and packing in the crystal lattice
    Authors:
    M. Nowakowska, M. Malińska, A. Kutner, K. Wozniak
    Academic press:
    Crystal Growth and Design (rok: 2018, tom: 18, strony: 3385-3396), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.cgd.8b00091 - link to the publication
  3. Novel (S)-1,3,4,12a-tetrahydropyrazino[2,1-c][1,4]benzodiazepine-6,12(2H,11H)-dione derivatives: Selective inhibition of MV-4-11 biphenotypic B myelomonocytic leukemia cells' growth is accompanied by reactive oxygen species overproduction and apoptosis
    Authors:
    A. Mieczkowski, M. Psurski, M. Bagiński, B. Bieszczad, M. Mroczkowska, M. Wilczek, J. Czajkowska, D. Trzybiński, K. Woźniak, J. Wietrzyk
    Academic press:
    Bioorganic & Medicinal Chemistry Letters (rok: 2018, tom: 28(4), strony: 618 - 625), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.bmcl.2018.01.034 - link to the publication
  4. Pyrene–nucleobase conjugates: synthesis, oligonucleotide binding and confocal bioimaging studies
    Authors:
    Artur Jabłoński, Yannic Fritz, Hans-Achim Wagenknecht, Rafał Czerwieniec, Tytus Bernaś, Damian Trzybiński, Krzysztof Woźniak, Konrad Kowalski
    Academic press:
    Beilstein J. Org. Chem (rok: 2017, tom: 13, strony: 2521-2534), Wydawca: the Beilstein-Institut
    Status:
    Published
    DOI:
    10.3762/bjoc.13.249 - link to the publication
  5. Synthesis and Crystal Structure of Anhydrous Analog of 1,25-Dihydroxyvitamin D3
    Authors:
    A. PIETRASZEK, M. MALINSKA, M. CHODYNSKI, J. MARTYNOW, M. KRUPA, W. MARUSZAK, K. WOZNIAK, A. KUTNER
    Academic press:
    JOURNAL OF PHARMACEUTICAL SCIENCES (rok: 2013, tom: 102, strony: 3925-3931), Wydawca: Wiley Periodicals, Inc. and the American Pharmacists Association
    Status:
    Published
    DOI:
    10.1002/jps.23701 - link to the publication
  6. Synthesis and evaluation of biological properties of ferrocenyl-podophyllotoxin conjugates
    Authors:
    Anna Wieczorek, Andrzej Błauż, Anna Makal, Błażej Rychlik, Damian Plazuk
    Academic press:
    Dalton Transactions (rok: 2017, tom: 46, strony: 10847–10858), Wydawca: RSC Publishing
    Status:
    Published
    DOI:
    10.1039/c7dt02107k - link to the publication
  7. Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges
    Authors:
    S. A. Bojarowski, P. Kumar, C. M. Wandtke, B. Dittrich, P. M. Dominiak
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2018, tom: 14, strony: 6336-6345), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b00781 - link to the publication
  8. Yes, one can obtain better quality structures from routine X-ray data collection
    Authors:
    W. Fabiola Sanjuan-Szklarz, Anna A. Hoser, Matthias Gutmann, Anders Østergaard Madsen, Krzysztof Woźniaka
    Academic press:
    IUCr Journal (rok: 2016, tom: 3 (1), strony: 61-70), Wydawca: International Union of Crystallography
    Status:
    Published
    DOI:
    10.1107/S205225251502094 - link to the publication
  9. Crystal structure of the second rotamer of xylitol
    Authors:
    M. Wanat, M. Malinska, R. R. Sicinski, K. Wozniak
    Academic press:
    Acta Crystallographica B , Wydawca: IUCR
    Status:
    Submitted
    DOI:
    brak - link to the publication
  10. Interplay between packing, dimer interaction energy, and morphology in series of tricyclic imide crystals
    Authors:
    M. Malinska, A. Kieliszek, A. E. Kozioł, B. Mirosław, K. Wozniak
    Academic press:
    Acta Crystallographica Part B (rok: 2019, tom: not defined, strony: not defined), Wydawca: IUCR
    Status:
    Submitted
    DOI:
    not - link to the publication
  11. Crystal structure , interaction energ ies and experimental electron density of the popular drug ketoprophen
    Authors:
    S. Pawlędzio, A. Makal, D. Trzybiński, K. Woźniak
    Academic press:
    IUCR Journal (rok: 2018, tom: 5, strony: 841-853), Wydawca: IUCR
    Status:
    Published
    DOI:
    10.1107/S2052252518013222 - link to the publication
  12. Ferrocene–Biotin Conjugates: Synthesis, Structure, Cytotoxic Activity and Interaction with Avidin
    Authors:
    Andrzej Błauż, Błażej Rychlik, Anna Makal, Katarzyna Szulc, Pawel Strzelczyk, Grzegorz Bujacz, Janusz Zakrzewski, Krzysztof Woźniak, Damian Plażuk
    Academic press:
    ChemPlusChem (rok: 2016, tom: 81, strony: 1191-1201), Wydawca: Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
    Status:
    Published
    DOI:
    10.1002/cplu.201600320 - link to the publication
  13. Single Crystal X-ray Diffraction, Spectroscopic and Mass Spectrometric Studies of Furanocoumarin Peucedanin
    Authors:
    M. Bartnik, M. Arczewska, A. A. Hoser, T. Mroczek, D. M. Kamiński, K. Głowniak, M. Gagoś, K. Woźniak
    Academic press:
    Natural Product Communications (rok: 2014, tom: 9, strony: 71-74), Wydawca: Natural Product, Inc. 7963, Anderson Park Lane Westerville, OH 43081 USA
    Status:
    Published
    DOI:
    http://members.naturalproduct.us/Secure/Issue.aspx?volumeissueid=98 - link to the publication
  14. Solid-State Analysis of Monohydrated Halide Salts of Paracetamol
    Authors:
    Damian Trzybiński, Sławomir Domagała, Marcin Kubsik, Krzysztof Woźniak
    Academic press:
    Crystal Growth and Design (rok: 2016, tom: 16 (3), strony: 1156-1161), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.cgd.5b01565 - link to the publication
  15. Synthesis and crystallographic study of 1,25-dihydroxyergocalciferol analogs
    Authors:
    A. Pietraszek, M. Malinska, M. Chodynski, M. Krupa, K. Krajewski, P. Cmoch, K. Wozniak, A. Kutner
    Academic press:
    Steroids (rok: 2013, tom: 78, strony: 1003-1014), Wydawca: Elsevier Inc.
    Status:
    Published
    DOI:
    10.1016/j.steroids.2013.06.001 - link to the publication
  16. Charge density view on bicalutamide molecular interactions in monoclinic polymorph and androgen receptor binding pocket
    Authors:
    A. A. Korlyukov, M. Malinska, A. V. Vologzhanina, M. S. Goizman, D. Trzybinski , K. Wozniak
    Academic press:
    IUCR J , Wydawca: International Union of Crystallography
    Status:
    Submitted
    DOI:
    brak - link to the publication
  17. (S)-2-(4-Chlorobenzoyl)-1,2,3,4-tetrahydrobenzo[e] pyrazino[1,2-a][1,4]diazepine-6,12(11H,12aH)- dione—Synthesis and Crystallographic Studies
    Authors:
    A. Mieczkowski, D. Trzybinski, M. Wilczek, M. Psurski, M. Baginski, B. Bieszczad, M. Mroczkowska, K. Wozniak
    Academic press:
    Molbank (rok: 2017, tom: 2017, strony: M964;), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/M964 - link to the publication
  18. Doxycycline hydrate and doxycycline hydrochloride hydrate - crystal structure and charge density analysis
    Authors:
    D. Tchoń, A. Makal, M. Guttman, K. Wozniaka
    Academic press:
    Zeischrift fur Krystallographie (rok: 2018, tom: 233, strony: 649-661), Wydawca: De Gruyter
    Status:
    Published
    DOI:
    10.1515/zkri-2018-2058 - link to the publication
  19. Ferrocenyl GNA Nucleosides: A Bridge between Organic and Organometallic Xeno-nucleic Acids
    Authors:
    J. Skiba, Q. Yuan, A. Hildebrandt, H. Lang, D. Trzybiński, K. Woźniak, R. K. Balogh, B. Gyurcsik, V. Vrcek, K. Kowalski
    Academic press:
    ChemPlusChem (rok: 2018, tom: 83(2), strony: 77-86), Wydawca: Wiley-VCH
    Status:
    Published
    DOI:
    10.1002/cplu.201700551 - link to the publication
  20. Interplay of inter- and intramolecular interactions in crystal structures of 1,3,4-thiadiazole resorcinol derivatives
    Authors:
    A. A. Hoser, D. M. Kamiński, A. Skrzypek, A. Matwijczuk, A. Niewiadomy, M. Gagoś, K. Woźniak
    Academic press:
    Crystal Growth and Design (rok: 2018, tom: 18, strony: 3851-3862), Wydawca: ACS
    Status:
    Published
    DOI:
    brak - link to the publication
  21. Predicted structures of new Vitamin D Receptor agonists based on available X-ray structures
    Authors:
    Maura Malinska, Andrzej Kutner, Krzysztof Woźniak
    Academic press:
    Steroids (rok: 2015, tom: 104, strony: 220-229), Wydawca: Elsevier B.V
    Status:
    Published
    DOI:
    10.007 - link to the publication
  22. Structural, Biochemical, and Evolutionary Characterizations of Glyoxylate/Hydroxypyruvate Reductases Show Their Division into Two Distinct Subfamilies
    Authors:
    Jan Kutner, Ivan G. Shabalin, Dorota Matelska, Katarzyna B. Handing, Olga A. Gasiorowska, Piotr Sroka, Maria W. Gorna, Krzysztof Ginalski, Krzysztof Wozniak, Wladek Minor
    Academic press:
    Biochemistry (rok: 2018, tom: 57, strony: 963-977), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.biochem.7b01137 - link to the publication
  23. Synthesis and in vitro Biological Evaluation of Ferrocenyl Side-Chain-Functionalized Paclitaxel Derivatives
    Authors:
    D. Plazuk, A. Wieczorek, W. M. Ciszewski, K. Kowalczyk, A. Błauz, S. Pawledzio, A. Makal, C. Eurtivong, H. J. Arabshahi, J. Reynisson, C. G. Hartinger, B. Rychlik
    Academic press:
    ChemMedChem (rok: 2017, tom: 12, strony: 1882 – 1892), Wydawca: Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
    Status:
    Published
    DOI:
    10.1002/cmdc.201700576 - link to the publication
  24. Experimental charge density of ferrocenyl derivative of β-lactam
    Authors:
    S. Pawledzio, A. Makal ,D. Plazuk, K. Wozniak
    Academic press:
    IUCR Journal (rok: 2019, tom: brak, strony: brak), Wydawca: International Union of Crystallography
    Status:
    Submitted
    DOI:
    brak - link to the publication
  25. A Century adter the Braggs and von Laue – Quantum Crystallography
    Authors:
    K. Woźniak
    Academic press:
    Materials Structure (rok: 2019, tom: 26(2), strony: 62-70), Wydawca: The Czech and Slovak Crystallographic Association (CSCA)
    Status:
    Published
    DOI:
    not - link to the publication
  26. A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation
    Authors:
    Sławomir A. Bojarowski, Prashant Kumar, Paulina M. Dominiak
    Academic press:
    ChemPhysChem (rok: 2016, tom: 17, strony: 2455-2460), Wydawca: Wiley-VCH
    Status:
    Published
    DOI:
    10.1002/cphc.201600390 - link to the publication
  27. DiSCaMB: a software library for aspherical atom model X-ray scattering factors calculations with CPU and GPU
    Authors:
    Michał Chodkiewicz, Szymon Migacz, Witold Rudnicki, Anna Makal, Nigel W. Moriarty, Jarosław Kalinowski, Paul D. Adams, Philip Coppens, Paulina Maria Dominiaka
    Academic press:
    Journal of Applied Crystallography (rok: 2018, tom: 51, strony: 193-199), Wydawca: IUCR
    Status:
    Published
    DOI:
    10.1107/S1600576717015825 - link to the publication
  28. Hydrogen atoms can be located accurately and precisely by X-ray crystallography
    Authors:
    Magdalena Woińska, Simon Grabowsky, Paulina M. Dominiak, Krzysztof Woźniak, Dylan Jayatilaka
    Academic press:
    Science Advances (rok: 2016, tom: 2, strony: e1600192), Wydawca: American Association for the Advancement of Science
    Status:
    Published
    DOI:
    10.1126/sciadv.1600192 - link to the publication
  29. Mitochondria Targeting with Luminescent Rhenium(I) Complexes
    Authors:
    Joanna Skiba, Tytus Bernas, Damian Trzybinski, Krzysztof Wozniak, Giarita Ferraro, Daniela Marasco, Antonello Merlino, Marsel Z. Shafikov, Rafał Czerwieniec, Konrad Kowalski
    Academic press:
    Molecules (rok: 2017, tom: 22, strony: 809), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules22050809 - link to the publication
  30. Validation of X-ray Wavefunction Refinement
    Authors:
    Magdalena Woińska, Dylan Jayatilaka, Birger Dittrich,Ralf Flaig, Peter Luger Krzysztof Woźniak,Paulina M. Dominiak, Simon Grabowsky
    Academic press:
    ChemPhysChem (rok: 2017, tom: 18(23), strony: 3334-3351), Wydawca: ChemPubSoc Europe
    Status:
    Published
    DOI:
    10.1002/cphc.201700810 - link to the publication
  31. Anthracene-thymine luminophores: Synthesis, photophysical properties and imaging in living HeLa cells
    Authors:
    A. Jabłoński, A. Kowalczyk, M. A. Fik, D. Trzybiński, K. Woźniak, K. Vinogradova, S. Glińska, V. Vrček, R. Czerwieniec, K. Kowalski
    Academic press:
    Dyes and Pigments (rok: 2019, tom: 170, strony: 107554), Wydawca: Elsevier
    Status:
    Accepted for publication
    DOI:
    10.1016/j.dyepig.2019.107554 - link to the publication
  32. Energetics of Interactions in the Solid State on the Example of Quinoline Derivatives: Comparison of HAR, X-ray Wavefunction and Multipole Refinements
    Authors:
    M. Woinska, M. Wanat, P. Taciak, T. Pawinski, W. Minor, K. Wozniak
    Academic press:
    IUCR Journal (rok: 2019, tom: brak, strony: brak), Wydawca: International Union of Crystallography
    Status:
    Accepted for publication
    DOI:
    brak - link to the publication
  33. Crystal structure and energetic features of cocrystal of carbamazepine with 3,5-dinitrobenzoic acid
    Authors:
    S. Pawlędzio, D. Trzybiński, K. Woźniak
    Academic press:
    Acta Crystallographica C (rok: 2019, tom: niezdefiniowany, strony: niezdefiniowane), Wydawca: IUCr
    Status:
    Submitted
    DOI:
    brak - link to the publication
  34. 1,1'-Bis(thymine)ferrocene Nucleoside:Synthesis and Study of Its Stereoselective Formation
    Authors:
    Iurii Anisimov, Sebastian Saloman, Alexander Hildebrandt, Heinrich Lang, Damian Trzybiński, Krzysztof Woźniak, Davor Šakić, Valerije Vrček, Konrad Kowalski
    Academic press:
    ChemPlusChem (rok: 2017, tom: 82, strony: 859-866), Wydawca: ChemPubSoc Europe
    Status:
    Published
    DOI:
    10.1002/cplu.201700215 - link to the publication
  35. Bis-diorganotin(IV) complexes with binucleating hydrazones derived from a methylene-bis-aromatic aldehyde as linker: Synthesis, spectral and structural characterization, antibacterial activity and DNA cleavage studies
    Authors:
    H. Zafarian, T. Sedaghat, H. Motamedi, D. Trzybinski, K. Wozniak
    Academic press:
    Journal of Organometallic Chemistry (rok: 2017, tom: 853, strony: 184-192), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.040 - link to the publication
  36. Crystal Structure and Tautomerism of Capecitabine
    Authors:
    M. MALINSKA, P. KRZECZYNSKI, E. CZERNIEC-MICHALIK, K. TRZCINSKA, P. CMOCH,A. KUTNER, K. WOZNIAK
    Academic press:
    Journal of Pharmaceutical Sciences (rok: 2014, tom: 103, strony: 587–593), Wydawca: Wiley Periodicals, Inc. and the American Pharmacists Association
    Status:
    Published
    DOI:
    10.1002/jps.23831 - link to the publication
  37. Hirshfeld atom refinement for modelling strong hydrogen bonds
    Authors:
    M. Woinska, D. Jayatilaka, M. A. Spackman, A. J. Edwards, P. M. Dominiak, K. Wozniak, E. Nishibori, K. Sugimoto, S. Grabowsky
    Academic press:
    Acta Crystallographica, Section A - Foundations and Advances (rok: 2014, tom: A70, strony: 483-498), Wydawca: IUCr
    Status:
    Published
    DOI:
    10.1107/S2053273314012443 - link to the publication
  38. Luminescent fac-[Re(CO) 3 (phen)] carboxylato complexes with non-steroidal anti-inflammatory drugs: synthesis and mechanistic insights into the in vitro anticancer activity of fac-[Re(CO) 3 (phen)(aspirin)]
    Authors:
    J. Skiba, A. Kowalczyk, P. Staczek, T. Bernas, D. Trzybinski, K. Wozniak, U. Schatzschneider, R. Czerwieniec, K. Kowalski
    Academic press:
    New Journal of Chemistry (rok: 2019, tom: 43, strony: 573-583), Wydawca: The Royal Society of Chemistry and the Centre National de la Recherche Scientifique
    Status:
    Published
    DOI:
    10.1039/c8nj05494k - link to the publication
  39. N-(4-Bromobenzyl)-2-(5,6-dimethyl-1H-benzo[d]imid-azol-2-yl)benzeneamine
    Authors:
    M. Dziełak, D. Trzybiński, J. Czerwińska, B. Majchrzak, B. Tudek, K. Woźniak, A. Mieczkowski
    Academic press:
    Molbank (rok: 2018, tom: 1, strony: M979), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/M979 - link to the publication
  40. Gold-Induced Desulfurization in a Bis(ferrocenyl) Alkane Dithiol
    Authors:
    E. Pensa, R. Karpowicz, A. Jabłoński, D. Trzybiński, K. Wozniak, D. Šakić, V. Vrček, N. J. Long, T. Albrecht, K. Kowalski
    Academic press:
    Organometallics (rok: 2019, tom: brak, strony: brak), Wydawca: ACS
    Status:
    Accepted for publication
    DOI:
    brak - link to the publication
  1. X-Ray Structural Analysis Century after the Braggs - Success or Failure?
    Authors:
    Krzysztof Woźniak
    Conference:
    2014 European Materials Research Society (E-MRS) Fall Meeting, Warsaw, Poland. (rok: 2014, ), Wydawca: E-MRS
    Data:
    konferencja 15-18/09/
    Status:
    Published

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