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Information on the principal investigator and host institution

Information of the project and the call

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Halogen bonding - the role and significance in interactions of ligands with class A GPCRs

2014/15/D/NZ7/01782

Keywords:

halogen bonding GPCR ligands serotonin receptors

Descriptors:

  • NZ2_7: Bioinformatics
  • NZ7_14: Pharmacy, pharmacotherapy, pharmacology
  • ST5_23:

Panel:

NZ7 - Diagnostic tools, therapies and public health: public health, epidemiology, environmental health risks and occupational medicine, medical ethics, drug discovery and therapies, pharmacology

Host institution :

Instytut Farmakologii PAN

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Rafał Kurczab 

Number of co-investigators in the project: 6

Call: SONATA 8 - announced on 2014-09-15

Amount awarded: 539 090 PLN

Project start date (Y-m-d): 2015-09-01

Project end date (Y-m-d): 2018-10-31

Project duration:: 38 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Laptop (3 000 PLN)
  2. Węzły klastra obliczeniowego typu beowulf (10 szt.) (30 000 PLN)
  3. komputer do wysokowydajnych obliczeń naukowych.

Information in the final report

  • Publication in academic press/journals (6)
  • Articles in post-conference publications (7)
  1. The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen bond scoring strategy
    Authors:
    Kurczab R.
    Academic press:
    Acta Crystallographica Section B (rok: 2017, tom: B73, strony: 188-194), Wydawca: International Union of Crystallography
    Status:
    Published
    DOI:
    10.1107/S205252061700138X - link to the publication
  2. Halogen bonding enhances activity in a series of dual 5-HT6/D2 ligands designed in a hybrid bioisostere generation/virtual screening protocol
    Authors:
    Staroń J., Warszycki D., Kurczab R, Satała G., Bugno R., Hogendorf A., Bojarski A. J.
    Academic press:
    RSC Advances (rok: 2016, tom: 6, strony: 54918-54925), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C6RA08714K - link to the publication
  3. Amino Acid Hot Spots of Halogen Bonding–a Combined Theoretical and Experimental Case Study of the 5-HT7 Receptor
    Authors:
    Kurczab R., Canale V., Satała G., Zajdel P., Bojarski A. J.
    Academic press:
    Journal of Medicinal Chemistry (rok: 2018, tom: 61, strony: 8717–8733), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jmedchem.8b00828 - link to the publication
  4. Computer-aided studies for novel arylhydantoin 1,3,5-triazine derivatives as 5-HT6 serotonin receptor ligands with antidepressive-like, anxiolytic and antiobesity action in vivo
    Authors:
    Kurczab R., Ali W., Łażewska D., Kotańska M., Jastrzębska-Więsek M., Satała G., Więcek M., Lubelska A., Latacz G., Partyka A., Starek M., Dąbrowska M., Wesołowska A., Jacob C., Kieć-Kononowicz K., Handzlik J
    Academic press:
    Molecules (rok: 2018, tom: 23, strony: 2529), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules23102529 - link to the publication
  5. Low-basicity 5-HT7 Receptor Agonists Synthesized Using the van Leusen Multicomponent Protocol
    Authors:
    Hogendorf A., Hogendorf A., Kurczab R., Satała G., Lenda T., Walczak M., Latacz G., Handzlik J., Kieć-Kononowicz K., Wierońska J., Woźniak M., Cieślik P., Bugno R., Staroń J., Bojarski J. A.
    Academic press:
    Scientific Reports (rok: 2017, tom: 7, strony: 1444), Wydawca: Nature
    Status:
    Published
    DOI:
    10.1038/s41598-017-00822-4 - link to the publication
  6. The impact of the halogen bonding on D2 and 5-HT1A/5-HT7 receptor activity of azinesulfonamides of 4-[(2-ethyl)piperidinyl- 1-yl]phenylpiperazines with antipsychotic and antidepressant properties
    Authors:
    Partyka A., Kurczab R., Canale V., Satała G., Marciniec K., Pasierb A., Jastrzębska-Więsek M., Pawłowski M., Wesołowska A., Bojarski J. A., Zajdel P.
    Academic press:
    Bioorganic & Medicinal Chemistry (rok: 2017, tom: 25, strony: 3638-3648), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.bmc.2017.04.046 - link to the publication
  1. The potential of halogen bonding in class A of GPCRs: application of XB hot spots for rational design of 5-HT7R ligands
    Authors:
    Kurczab R., Hogendorf A., Staroń J., Canale V., Zajdel P., Bojarski J. A.
    Conference:
    VIII Konwersatorium Chemii Medycznej (rok: 2016, ), Wydawca: Polskie Towarzystwo Chemii Medycznej
    Data:
    konferencja 15-17.09
    Status:
    Published
  2. Different roles of halogen substituents in ligand-receptor interactions – a class A GPCRs case study
    Authors:
    Kurczab R.
    Conference:
    The 10th Joint Meeting on Medicinal Chemistry 2017 (rok: 2017, ), Wydawca: Croatian Chemical Society, Zagreb, Croatia
    Data:
    konferencja 25-28.06
    Status:
    Published
  3. Halogen bonding in the rational design of 5-HT7 receptor ligands in a group of arylsulfonamide derivatives of (aryloxy)ethyl piperidines
    Authors:
    Canale V., Satała G., Bojarski J. A., Zajdel P., Kurczab R.
    Conference:
    24th Young Research Fellow Meeting in Medicinal Chemsitry (rok: 2017, ), Wydawca: Univerisité Paris Sud, Faculté de Pharmacie
    Data:
    konferencja 08-10.02
    Status:
    Published
  4. Wiązania halogenowe w racjonalnym projektowaniu ligandów receptora 5-HT7 w grupie arylosulfonamidowych pochodnych (aryloksy)etylopiperydyn
    Authors:
    Canale V., Satała G., Bojarski J. A., Zajdel P., Kurczab R.
    Conference:
    XXIII Naukowy Zjazd PTFARM (rok: 2017, ), Wydawca: Polskie Towarzystwo Farmaceutyczne, UJCM
    Data:
    konferencja 19-22.09
    Status:
    Published
  5. Halogen bonding – the role and significance in interaction of ligands with class A GPCRs
    Authors:
    Kurczab R., Rataj K., Bojarski A. J.
    Conference:
    2nd International Symphosium on Halogen Bonding (rok: 2016, ), Wydawca: Organic Chemistry Division of the Swedish Chemical Society
    Data:
    konferencja 6-10.06
    Status:
    Published
    DOI:
    link to the publication
  6. Evaluation of halogen bonding hot spots by virtual screening of commercial databases – a case study of 5-HT7R
    Authors:
    Kurczab R., Satała G., Bojarski J. A.
    Conference:
    The 10th Joint Meeting on Medicinal Chemistry 2017 (rok: 2017, ), Wydawca: Croatian Chemical Society, Zagreb, Croatia
    Data:
    konferencja 25-28.06
    Status:
    Published
  7. The potential role of halogen bonding in interactions of ligands with class A GPCRs – the β2 adrenergic receptor case study
    Authors:
    Kurczab R., Bojarski J. A.
    Conference:
    VII Konwersatorium Chemii Medycznej (rok: 2015, ), Wydawca: Polskie Towarzystwo Chemii Medycznej
    Data:
    konferencja 17-19.09
    Status:
    Published

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