Zobrazeno 1 - 10
of 161
pro vyhledávání: '"Joanna Sadlej"'
Autor:
Janusz Cukras, Joanna Sadlej
Publikováno v:
International Journal of Molecular Sciences, Vol 22, Iss 17, p 9272 (2021)
The modeling of the activity of anesthetics is a real challenge because of their unique electronic and structural characteristics. Microscopic approaches relevant to the typical features of these systems have been developed based on the advancements
Externí odkaz:
https://doaj.org/article/6fd1d60b24474de58f0ca37c056e4a90
Autor:
Piotr F. J. Lipiński, Piotr Kosson, Joanna Matalińska, Piotr Roszkowski, Zbigniew Czarnocki, Małgorzata Jarończyk, Aleksandra Misicka, Jan Cz. Dobrowolski, Joanna Sadlej
Publikováno v:
Molecules, Vol 24, Iss 4, p 740 (2019)
Interactions of 21 fentanyl derivatives with μ-opioid receptor (μOR) were studied using experimental and theoretical methods. Their binding to μOR was assessed with radioligand competitive binding assay. A uniform set of binding affinity data cont
Externí odkaz:
https://doaj.org/article/d0d92795855649f1a53b628ab3091545
Autor:
Mateusz Kurciński, Małgorzata Jarończyk, Piotr F. J. Lipiński, Jan Cz. Dobrowolski, Joanna Sadlej
Publikováno v:
Molecules, Vol 23, Iss 2, p 456 (2018)
Despite considerable advances over the past years in understanding the mechanisms of action and the role of the σ1 receptor, several questions regarding this receptor remain unanswered. This receptor has been identified as a useful target for the tr
Externí odkaz:
https://doaj.org/article/a8cc631e453c485dbca12a854848f402
Autor:
Paulina Maczugowska, Paulina Zawadzka, Krzysztof Hałagan, Marcin Pastorczak, Joanna Sadlej, Marcin Kozanecki
Publikováno v:
Journal of Molecular Liquids. 378:121580
Autor:
Edina Szűcs, Jan Cz. Dobrowolski, Sándor Benyhe, Piotr Kosson, Aleksandra Misicka, Małgorzata Jarończyk, Joanna Sadlej, Piotr F. J. Lipiński
Publikováno v:
Treatments, Mechanisms, and Adverse Reactions of Anesthetics and Analgesics
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6dac0bae2131ececa592d8ee0606524
https://doi.org/10.1016/b978-0-12-820237-1.00010-7
https://doi.org/10.1016/b978-0-12-820237-1.00010-7
Autor:
Joanna Sadlej, Magdalena Pecul
Publikováno v:
Molecular Spectroscopy
Autor:
Janusz Cukras, Joanna Sadlej
Publikováno v:
Chemical Physics Letters. 691:319-324
The letter reports a comparative assessment of the usefulness of the two different Grimme’s corrections for evaluating dispersion interaction (DFT-D3 and DFT-D3BJ) for the representative molecules of the family of noble-gas hydrides HXeY and their
Publikováno v:
Chemical Papers. 71:1429-1443
Fentanyl is a synthetic opioid analgesic used as a pain reliever and an anaesthetic. Minor differences in the substituent on the N-phenylethyl or the N-phenylpropanamide groups may be a contributing factor in reducing or increasing the affinity of it
Autor:
Piotr F. J. Lipiński, Małgorzata Jarończyk, Jan Cz. Dobrowolski, Joanna Sadlej, Sławomir Ostrowski
Publikováno v:
Computational and Theoretical Chemistry. 1086:18-24
Conformation of fentanyl and its five derivatives was studied at the B3LYP/6-31G ∗∗ level. Two stereoisomers for α-methyl-β-hydroxy fentanyl and four for the ohmefentanyl were taken into account. Conformation in the gas phase and water, simulat
Publikováno v:
Journal of molecular modeling. 25(5)
The molecular dynamics simulations of fentanyl complexed with the μ-opioid receptor (μOR) were studied using both inactive 4DKL and active 5C1M opioid receptor crystal structures. Analogous simulations in morphine with or without a ligand were done