Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

Delete all

Binding isotope effects as new, unique tool for studies of receptor - ligand interactions

2011/02/A/ST4/00246

Keywords:

isotope effects HIV reverse transcryptase QM/MM calculations triazoles

Descriptors:

  • ST4_15: Colloid chemistry
  • NZ1_2: Biochemistry
  • NZ4_16:

Panel:

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

Host institution :

POLITECHNIKA ŁÓDZKA

woj. łódzkie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Piotr Paneth 

Number of co-investigators in the project: 12

Call: MAESTRO 1 - announced on 2011-06-15

Amount awarded: 2 968 280 PLN

Project start date (Y-m-d): 2012-04-30

Project end date (Y-m-d): 2017-10-30

Project duration:: 66 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. klimatyzator.
  2. izotopowy spektrometr mas (400 000 PLN)
  3. licencje oprogramowania kwantowo-mechanicznego (5 szt.) (5 227 PLN)

Information in the final report

  • Publication in academic press/journals (16)
  • Book publications / chapters in book publications (1)
  1. Assessing biological activity with molecular docking tools: a case study of triazole HIV-1 NNRTIs
    Authors:
    Tomasz Frączek, Agata Siwek, Piotr Paneth
    Academic press:
    J. Chem. Inform. Modeling (rok: 2013, tom: 53, strony: 3326-3342), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/ci400427a - link to the publication
  2. Binding Isotope Effects
    Authors:
    Katarzyna Świderek, Piotr Paneth
    Academic press:
    Chemical Reviews (rok: 2013, tom: 113, strony: 7851-7879), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/cr300515x - link to the publication
  3. Binding modes of DL-2-haloacid dehalogenase revealed by crystallography, modeling and isotope effects studies
    Authors:
    Agata Siwek, Rie Omi, Ken Hirotsu, Keiji Jitsumori, Nobuyoshi Esaki, Tatsuo Kurihara, Piotr Paneth
    Academic press:
    Archives of Biochemistry and Biophysics (rok: 2013, tom: 540, strony: 26-32), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.abb.2013.09.012 - link to the publication
  4. Computational strategies for the design of new enzymatic functions
    Authors:
    K. Świderek, I. Tuñón, V. Moliner, J. Bertran
    Academic press:
    Archives of Biochemistry and Biophysics (rok: 2015, tom: 582, strony: 68-79), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.abb.2015.03.013 - link to the publication
  5. Oxygen binding isotope effects of triazole-based HIV-1 reverse transcriptase inhibitors indicate the actual binding site
    Authors:
    Agnieszka Krzemińska, Tomasz Frączek, Piotr Paneth
    Academic press:
    Arch. Biochem. Biophys. (rok: 2017, tom: 635, strony: 87-95), Wydawca: Springer
    Status:
    Published
    DOI:
    10.017 - link to the publication
  6. Theoretical Study of Primary Reaction of Pseudozyma Antarctica Lipase B as the Starting Point to Understand Its Pro,iscuity
    Authors:
    Katarzyna Świderek, Sergio Marti, Vicent Moliner
    Academic press:
    ACS Catalysis (rok: 2014, tom: 4, strony: 426-434), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/cs401047k - link to the publication
  7. A search for dual action HIV-1 reverse transcriptase, bacterial RNA polymerase inhibitors
    Authors:
    Agata Paneth, Tomasz Frączek, Agnieszka Grzegorczyk, Dominika Janowska, Anna Malm, Piotr Paneth
    Academic press:
    Molecules (rok: 2017, tom: 22, strony: 1808), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules22111808 - link to the publication
  8. What docking and QSAR tell us about design of HIV-1 reverse transcryptase nonnucleoside inhibitors?
    Authors:
    Agata Paneth, Wojciech Płonka, Piotr Paneth
    Academic press:
    J. Mol. Mod. (rok: 2017, tom: 23, strony: 317), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00894-017-3489-3 - link to the publication
  9. Heavy enzymes - experimental and computational insight in enzyme dynamics
    Authors:
    Katarzyna Świderek, Javier Ruiz-Pernıa, Vicent Moliner, Inaki Tunon
    Academic press:
    Current Opinion in Chemical Biology (rok: 2014, tom: 21, strony: 45614), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cbpa.2014.03.005 - link to the publication
  10. Predicting enzymatic reactivity: from theory to design
    Authors:
    K. Świderek, I. Tunon, V. Moliner
    Academic press:
    WIREs Comput Mol Sci (rok: 2013, tom: 4, strony: 407-421), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/wcms.1173 - link to the publication
  11. Assessment of nonnucleoside inhibitors binding to HIV-1 reverse transcryptase using HYDE scoring
    Authors:
    Agata Paneth, Wojciech Płonka, Piotr Paneth
    Academic press:
    Pharmaceuticals , Wydawca: MDPI
    Status:
    Submitted
    DOI:
    brak - link to the publication
  12. Diaryl ethers with carboxymethoxyphenacyl motif as potent HIV-1 reverse transcriptase inhibitors with improved solubility
    Authors:
    Tomasz Frączek, Rafał Kamiński, Agnieszka Krakowiak, Evelien Naessens, Bruno Verhasselt, Piotr Paneth
    Academic press:
    J. Enz. Inhib. Med. Chem (rok: 2018, tom: 33, strony: 45551), Wydawca: Taylor & Francis
    Status:
    Published
    DOI:
    10.1080/14756366.2017.1387542 - link to the publication
  13. Binding Isotope Effects as a Tool for Distinguishing Hydrophobic and Hydrophilic Binding Sites of HIV-1 RT
    Authors:
    Agnieszka Krzemińska, Piotr Paneth, Vicent Moliner, Katarzyna Świderek
    Academic press:
    Journal of Physical Chemistry B (rok: 2015, tom: 119, strony: 917-927), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/jp606119h - link to the publication
  14. Protein Conformational Landscapes and Catalysis. Infl uence of Active Site Conformations in the Reaction Catalyzed by L‑ Lactate Dehydrogenase
    Authors:
    Katarzyna Świderek, Inaki Tunon, Sergio Marti, Vicent Moliner
    Academic press:
    ACS Catalysis (rok: 2015, tom: 5, strony: 1172-1185), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/cs501704f - link to the publication
  15. Searching for novel scaffold of triazole non-nucleoside inhibitors of HIV-1 reverse transcriptase
    Authors:
    Tomasz Frączek, Agata Paneth, Rafał Kamiński, Agnieszka Krakowiak, Piotr Paneth
    Academic press:
    Journal of Enzyme Inhibition and Medicinal Chemistry (rok: 2016, tom: 31, strony: 481-489), Wydawca: Informa
    Status:
    Published
    DOI:
    10.3109/14756366.2015.1039531 - link to the publication
  16. Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase
    Authors:
    A. Krzemińska, K. P. Świderek, P. Paneth
    Academic press:
    PCCP (rok: 2016, tom: 18, strony: 310-317), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c5cp06050h - link to the publication
  1. Isotope Effects as analytical probes: applications of computational theory
    Authors:
    Agnieszka Dybała-Defratyka, Piotr Paneth
    Book:
    RSC TheoChem Series: Computational Techniques for Analytical Chemistry and Bioanalysis (rok: 2019, ), Wydawca: Royal Chemical Society
    Status:
    Accepted for publication

O Narodowym Centrum Nauki

Finansowanie nauki

Współpraca zagraniczna

Centrum prasowe

Deklaracja dostępności
Przetwarzanie danych osobowych
Polityka cookies

Partnerzy