Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Edyta Dyguda-Kazimierowicz"'
Autor:
Sandra Amanda Kozieł, Monika Katarzyna Lesiów, Daria Wojtala, Edyta Dyguda-Kazimierowicz, Dariusz Bieńko, Urszula Katarzyna Komarnicka
Publikováno v:
Pharmaceuticals, Vol 14, Iss 7, p 685 (2021)
A group of cytotoxic half-sandwich iridium(III) complexes with aminomethyl(diphenyl)phosphine derived from fluoroquinolone antibiotics exhibit the ability to (i) accumulate in the nucleus, (ii) induce apoptosis, (iii) activate caspase-3/7 activity, (
Externí odkaz:
https://doaj.org/article/e69ca9d5de12450aa3c5f4e20a47ee40
Publikováno v:
Molecules, Vol 23, Iss 7, p 1688 (2018)
This work aims at the theoretical description of EphA2-ephrin A1 inhibition by small molecules. Recently proposed ab initio-based scoring models, comprising long-range components of interaction energy, is tested on lithocholic acid class inhibitors o
Externí odkaz:
https://doaj.org/article/e36a935956b6421cbfb3dcf3faaa6d7c
Autor:
Edyta Dyguda-Kazimierowicz, Konrad Patkowski, Wiktoria Jedwabny, Krzysztof Szalewicz, Katarzyna Pernal
Publikováno v:
The Journal of Physical Chemistry. a
A dispersion function Das in the form of a damped atom–atom asymptotic expansion fitted to ab initio dispersion energies from symmetry-adapted perturbation theory was improved and extended to systems containing heavier halogen atoms. To illustrate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0743c638532829b6217427f733e9882
http://europepmc.org/articles/PMC8028329
http://europepmc.org/articles/PMC8028329
Autor:
Daria Wojtala, Sandra Kozieł, Monika Katarzyna Lesiów, Edyta Dyguda-Kazimierowicz, Urszula Katarzyna Komarnicka, Dariusz C. Bieńko
Publikováno v:
Pharmaceuticals, Vol 14, Iss 685, p 685 (2021)
Pharmaceuticals
Volume 14
Issue 7
Pharmaceuticals
Volume 14
Issue 7
A group of cytotoxic half-sandwich iridium(III) complexes with aminomethyl(diphenyl)phosphine derived from fluoroquinolone antibiotics exhibit the ability to (i) accumulate in the nucleus, (ii) induce apoptosis, (iii) activate caspase-3/7 activity, (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e8633a77d47c2c2a1378a590237ad58
https://doi.org/10.3390/ph14070685
https://doi.org/10.3390/ph14070685
Autor:
Trupta Purohit, Edyta Dyguda-Kazimierowicz, Tomasz Cierpicki, Wiktoria Jedwabny, Jolanta Grembecka, Szymon Klossowski
Publikováno v:
MedChemComm. 8:2216-2227
Development and binding affinity predictions of inhibitors targeting protein-protein interactions (PPI) still represent a major challenge in drug discovery efforts. This work reports application of a predictive non-empirical model of inhibitory activ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cdb3349913a84cc180bf9ca72dcb4e4c
https://doi.org/10.1039/c7md00170c
https://doi.org/10.1039/c7md00170c
Publikováno v:
Journal of Molecular Modeling
Halogenated ligands are nowadays commonly designed in order to increase their potency against protein targets. Although novel computational methods of evaluating the affinity of such halogenated inhibitors have emerged, they still lack the sufficient
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70578a0ce6c7675c8a4b6c535ae458a0
https://doi.org/10.1007/s00894-018-3897-z
https://doi.org/10.1007/s00894-018-3897-z
Autor:
Agnieszka Kyzioł, Magdalena Dryś, Magdalena Malik, Dariusz C. Bieńko, Urszula K. Komarnicka, Edyta Dyguda-Kazimierowicz, A. Świtlicka, Wiktoria Jedwabny
Publikováno v:
Journal of Inorganic Biochemistry. 215:111311
Gold(III) complex containing 2-pyridineethanol has been synthesized and characterized structurally by single crystal X-ray diffraction, vibrational spectroscopy, 1H NMR spectroscopy, electrochemical study, and DFT calculations. The Au(III) ion is fou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::363bfa22e63d815ade2e0a114da87294
https://doi.org/10.1016/j.jinorgbio.2020.111311
https://doi.org/10.1016/j.jinorgbio.2020.111311
Publikováno v:
Structural Chemistry. 27:429-438
We explore the idea of supplementing partial atomic charges with cumulative multipole moments for modeling electrostatic effects during chemical reactions. To this end, we investigate the first stage of alkaline hydrolysis of O,O-dimethyl phosphorofl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f5a518546d5338076e6ed9db1ee5455
https://doi.org/10.1007/s11224-016-0741-x
https://doi.org/10.1007/s11224-016-0741-x
Publikováno v:
Theoretical Chemistry Accounts. 137
Numerous empirical scoring schemes are arbitrary, yielding contradictory results for different protein inhibitor families. This study is aimed to validate the predictive potential of alternative nonempirical model of inhibitory activity based on firs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::def315bbb4d3ba57d56d19ef77840a9d
https://doi.org/10.1007/s00214-018-2350-9
https://doi.org/10.1007/s00214-018-2350-9
Publikováno v:
Molecules
Volume 23
Issue 7
Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry
Molecules, Vol 23, Iss 7, p 1688 (2018)
Volume 23
Issue 7
Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry
Molecules, Vol 23, Iss 7, p 1688 (2018)
This work aims at the theoretical description of EphA2-ephrin A1 inhibition by small molecules. Recently proposed ab initio-based scoring models, comprising long-range components of interaction energy, is tested on lithocholic acid class inhibitors o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d2c0e087e3fc6f5389e611a89131740