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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Computational investigation of the dynamic and physico-chemical properties of pteridine reductase 1 of human trypanosomatid parasites, and its interactions with substrates and drugs.

2016/21/D/NZ1/02806

Keywords:

pteridine reductase 1 molecular dynamics substrate specificity allostery

Descriptors:

  • NZ1_4: Structural biology
  • NZ1_1: Molecular biology
  • NZ2_8: Computational biology

Panel:

NZ1 - Molecular biology, structural biology, biotechnology: molecular biology, structural biology, biotechnology

Host institution :

Uniwersytet Warszawski, Wydział Fizyki

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Joanna Panecka-Hofman 

Number of co-investigators in the project: 4

Call: SONATA 11 - announced on 2016-03-15

Amount awarded: 535 400 PLN

Project start date (Y-m-d): 2017-03-30

Project end date (Y-m-d): 2022-11-29

Project duration:: 68 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. komputer stacjonarny (10 000 PLN)
  2. 5 dysków wewnętrznych każdy po 10TB.
  3. dyski twarde wewnętrzne do archiwizacji danych (39 017 PLN)
  4. tablet iPad Pro 12.9".
  5. komputer przenośny (6 000 PLN)
  6. licencja na oprogramowanie do modelowania biomolekularnego (18 783 PLN)

Information in the final report

  • Publication in academic press/journals (7)
  • Book publications / chapters in book publications (1)
  1. An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration
    Authors:
    M. Tanvir Rahman, M. Kristian Koski, Joanna Panecka-Hofman, Werner Schmitz, Alexander J. Kastaniotis, Rebecca C. Wade, Rikkert K. Wierenga, J. Kalervo Hiltunen, Kaija J. Autio
    Academic press:
    Nature Communications (rok: 2023, tom: 14, strony: 619), Wydawca: Springer Nature
    Status:
    Published
    DOI:
    10.1038/s41467-023-36358-7 - link to the publication
  2. Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition
    Authors:
    Wiktoria Jedwabny, Joanna Panecka-Hofman, Edyta Dyguda-Kazimierowicz, Rebecca C. Wade, W. Andrzej Sokalski
    Academic press:
    Journal of Computer-Aided Molecular Design (rok: 2017, tom: 31, strony: 715-728), Wydawca: Springer International Publishing
    Status:
    Published
    DOI:
    10.1007/s10822-017-0035-4 - link to the publication
  3. Comparative mapping of on-targets and off-targets for the discovery of anti-trypanosomatid folate pathway inhibitors
    Authors:
    Joanna Panecka-Hofman, Ina Pöhner, Francesca Spyrakis, Talia Zeppelin, Flavio Di Pisa, Lucia Dello Iacono, Alessio Bonucci, Antonio Quotadamo, Alberto Venturelli, Stefano Mangani, Maria Paola Costi, Rebecca C Wade
    Academic press:
    Biochimica et Biophysica Acta (BBA)-General Subjects (rok: 2017, tom: 1861, strony: 3215-3230), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.bbagen.2017.09.012 - link to the publication
  4. Anti-trypanosomatid structure-based drug design–lessons learned from targeting the folate pathway
    Authors:
    Joanna Panecka-Hofman, Ina Poehner, Rebecca C. Wade
    Academic press:
    Expert Opinion on Drug Discovery (rok: 2022, tom: 17(9), strony: 1029-1045), Wydawca: Taylor and Francis Group
    Status:
    Published
    DOI:
    10.1080/17460441.2022.2113776 - link to the publication
  5. Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism
    Authors:
    Dorota Kubacka, Mateusz Kozarski, Marek R Baranowski, Radoslaw Wojcik, Joanna Panecka-Hofman, Dominika Strzelecka, Jerome Basquin, Jacek Jemielity, Joanna Kowalska
    Academic press:
    Pharmaceuticals (rok: 2022, tom: 15(5), strony: 554), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/ph15050554 - link to the publication
  6. Allostery in Its Many Disguises: From Theory to Applications
    Authors:
    Shoshana J Wodak, Emanuele Paci, Nikolay V Dokholyan, Igor N Berezovsky, Amnon Horovitz, Jing Li, Vincent J Hilser, Ivet Bahar, John Karanicolas, Gerhard Stock, Peter Hamm, Roland H Stote, Jerome Eberhardt, Yassmine Chebaro, Annick Dejaegere, Marco Cecchini, Jean-Pierre Changeux, Peter G Bolhuis, Jocelyne Vreede, Pietro Faccioli, Simone Orioli, Riccardo Ravasio, Le Yan, Carolina Brito, Matthieu Wyart, Paraskevi Gkeka, Ivan Rivalta, Giulia Palermo, J Andrew McCammon, Joanna Panecka-Hofman, Rebecca C Wade, Antonella Di Pizio, Masha Y Niv, Ruth Nussinov, Chung-Jung Tsai, Hyunbum Jang, Dzmitry Padhorny, Dima Kozakov, Tom McLeish
    Academic press:
    Structure (rok: 2019, tom: 27, strony: nd), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.str.2019.01.003 - link to the publication
  7. Multitarget, selective compound design yields picomolar inhibitors of a kinetoplastid pteridine reductase 1
    Authors:
    Ina Pöhner, Antonio Quotadamo, Joanna Panecka-Hofman, Rosaria Luciani, Matteo Santucci, Pasquale Linciano, Giacomo Landi, Flavio Di Pisa, Lucia Dello Iacono, Cecilia Pozzi, Stefano Mangani, Sheraz Gul, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Nuno Santarem, Anabela Cordeiro-da-Silva, Maria Paola Costi, Alberto Venturelli, Rebecca C. Wade
    Academic press:
    Journal of Medicinal Chemistry (rok: 2022, tom: 65, strony: 9011-9033), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jmedchem.2c00232 - link to the publication
  1. Hits and Lead Discovery in the Identification of New Drugs against the Trypanosomatidic Infections
    Authors:
    Theodora Calogeropoulou, George E Magoulas, Ina Pöhner, Joanna Panecka-Hofman, Pasquale Linciano, Stefania Ferrari, Nuno Santarem, Ma Dolores Jiménez-Antón, Ana Isabel Olías-Molero, José María Alunda, Anabela Cordeiro da Silva, Rebecca C Wade, Maria Paola Costi
    Book:
    Medicinal Chemistry of Neglected and Tropical Diseases: Advances in the Design and Synthesis of Antimicrobial Agents (rok: 2019, tom: brak, strony: 185-231), Wydawca: CRC Press, Taylor & Francis Group, Informa PLC
    Status:
    Published

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