Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Searching for the new lead structures for 5-HT7 serotonin receptor ligands with increased metabolic stability.

2015/18/M/NZ7/00377

Keywords:

serotonin receptor 5-HT7 virtual screening metabolic stability machine learning

Descriptors:

  • NZ7_14: Pharmacy, pharmacotherapy, pharmacology
  • NZ2_7: Bioinformatics
  • ST6_13: Bioinformatics, biocomputing, DNA and molecular computation

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):

Sabina Podlewska 

Number of co-investigators in the project: 9

Call: HARMONIA 7 - announced on 2015-06-15

Amount awarded: 243 120 PLN

Project start date (Y-m-d): 2016-04-12

Project end date (Y-m-d): 2018-05-11

Project duration:: 25 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.

Information in the final report

  • Publication in academic press/journals (7)
  • Articles in post-conference publications (2)
  1. Creating the New from the Old – Combinatorial Libraries Generation with Machine Learning-Based Compound Structure Optimization
    Authors:
    Podlewska, S.; Czarnecki, W. M.; Kafel, R.; Bojarski, A. J.
    Academic press:
    Journal of Chemical Information and Modeling (rok: 2017, tom: 57, strony: 133−147), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jcim.6b00426 - link to the publication
  2. Aminergic GPCR-ligand interactions: A chemical and structural map of aminergic receptor mutation data
    Authors:
    Vass, Marton; Podlewska, Sabina; De Esch, Iwan ; Bojarski, Andrzej; Leurs, R.; Kooistra, Albert; de Graaf, Chris
    Academic press:
    Journal of Medicinal Chemistry (rok: 2018, tom: 62, strony: 3784-3839), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jmedchem.8b00836 - link to the publication
  3. Structural modifications of the serotonin 5-HT7 receptor agonist N-(4-cyanophenylmethyl)-4-(2-biphenyl)-1-piperazinehexanamide (LP-211) to improve in vitro microsomal stability: A case study
    Authors:
    Lacivita, E.; Podlewska, S.; Speranza, L.; Niso, M.; Satała, G.; Perrone, R.; Perrone-Capano, C.; Bojarski, A. J.; Leopoldo, M.
    Academic press:
    European Journal of Medicinal Chemistry (rok: 2016, tom: 120, strony: 363-379), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.ejmech.2016.05.005 - link to the publication
  4. Quo vadis G protein-coupled receptor ligands? A tool for analysis of the emergence of new groups of compounds over time
    Authors:
    Leśniak, D.; Jastrzębski, S.; Podlewska, S.; Czarnecki, W. M.; Bojarski, A. J.
    Academic press:
    Bioorganic and Medicinal Chemistry Letters (rok: 2017, tom: 27, strony: 626-631), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.bmcl.2016.12.001 - link to the publication
  5. MetStabOn – online platform for metabolic stability predictions.
    Authors:
    Podlewska, S.; Kafel, R.
    Academic press:
    International Journal of Molecular Sciences (rok: 2018, tom: 19, strony: 1040), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/ijms19041040 - link to the publication
  6. Structural insights into serotonin receptor ligands polypharmacology
    Authors:
    Podlewska, S.; Kafel, R.; Lacivita, E.; Satała, G.; Kooistra, A. J.; Vass, M.; de Graaf, C.; Leopoldo, M.; Bojarski, A. J.; Mordalski, S.
    Academic press:
    European Journal of Medicinal Chemistry (rok: 2018, tom: 151, strony: 797-814), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.ejmech.2018.04.010 - link to the publication
  7. Three-dimensional descriptors for aminergic GPCRs: dependence on docking conformation and crystal structure
    Authors:
    Jastrzębski, S.; Sieradzki, I.; Leśniak, D.; Tabor, J.; Bojarski, A. J.; Podlewska, S.
    Academic press:
    Molecular Diversity (rok: 2019, tom: 23, strony: 603-613), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11030-018-9894-4 - link to the publication
  1. The service of in silico methods in the development of metabolically stable ligands
    Authors:
    Podlewska, S.; Lacivita, E.; Kafel, R.; Leopoldo, M.; Bojarski, A. J.
    Conference:
    VIII Konwersatorium Chemii Medycznej (rok: 2016, ), Wydawca: Polskie Towarzystwo Chemii Medycznej
    Data:
    konferencja 15-17.09.2016
    Status:
    Published
  2. Towards new 5-HT7R ligands with improved metabolic stability – synthesis of LP-211 derivatives and their comprehensive evaluation in silico and in vitro
    Authors:
    Lacivita, E.; Podlewska, S.; Speranza, L.; Niso, M.; Satała, G.; Perrone, R.; Perrone-Capano, C. Bojarski, A. J.; Leopoldo, M.
    Conference:
    The 2nd Central European Biomedical Congress "From emerging biochemical strategies to personalized medicine" (rok: 2016, ), Wydawca: Instytut Farmakologii PAN
    Data:
    konferencja 15-18.06.2016
    Status:
    Published

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