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. dyski twarde wewnętrzne do archiwizacji danych (39 017 PLN)
  3. tablet iPad Pro 12.9".
  4. komputer przenośny (6 000 PLN)
  5. 5 dysków wewnętrznych każdy po 10TB.
  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. 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
  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. 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
  6. 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
  7. 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
  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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