Edyta Dyguda-Kazimierowicz
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Explore the profile of Edyta Dyguda-Kazimierowicz including associated specialties, affiliations and a list of published articles.
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19
Citations
105
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Recent Articles
1.
Dyguda-Kazimierowicz E, Jedwabny W
J Phys Chem B
. 2024 Dec;
128(50):12456-12470.
PMID: 39648809
The efficient design of novel enzymes has been attainable only by a combination of theoretical approaches and experimental refinement, suggesting inadequate performance of de novo design protocols. Based on the...
2.
Koziel S, Katarzyna Lesiow M, Wojtala D, Dyguda-Kazimierowicz E, Bienko D, Komarnicka U
Pharmaceuticals (Basel)
. 2021 Aug;
14(7).
PMID: 34358111
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, (iv)...
3.
Jedwabny W, Dyguda-Kazimierowicz E, Pernal K, Szalewicz K, Patkowski K
J Phys Chem A
. 2021 Feb;
125(8):1787-1799.
PMID: 33620223
A dispersion function in the form of a damped atom-atom asymptotic expansion fitted to dispersion energies from symmetry-adapted perturbation theory was improved and extended to systems containing heavier halogen atoms....
4.
Malik M, Bienko D, Komarnicka U, Kyziol A, Drys M, Switlicka A, et al.
J Inorg Biochem
. 2020 Nov;
215:111311.
PMID: 33246642
Gold(III) complex containing 2-pyridineethanol has been synthesized and characterized structurally by single crystal X-ray diffraction, vibrational spectroscopy, H NMR spectroscopy, electrochemical study, and DFT calculations. The Au(III) ion is four...
5.
Jedwabny W, Dyguda-Kazimierowicz E
J Mol Model
. 2019 Jan;
25(2):29.
PMID: 30613843
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...
6.
Jedwabny W, Lodola A, Dyguda-Kazimierowicz E
Molecules
. 2018 Jul;
23(7).
PMID: 29997324
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...
7.
Jedwabny W, Klossowski S, Purohit T, Cierpicki T, Grembecka J, Dyguda-Kazimierowicz E
Medchemcomm
. 2018 Feb;
8(12):2216-2227.
PMID: 29456828
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...
8.
Guarino C, Gruba N, Grzywa R, Dyguda-Kazimierowicz E, Hamon Y, Lgowska M, et al.
J Med Chem
. 2018 Feb;
61(5):1858-1870.
PMID: 29442501
The neutrophilic serine protease proteinase 3 (PR3) is involved in inflammation and immune response and thus appears as a therapeutic target for a variety of infectious and inflammatory diseases. Here...
9.
Jedwabny W, Panecka-Hofman J, Dyguda-Kazimierowicz E, Wade R, Sokalski W
J Comput Aided Mol Des
. 2017 Jul;
31(8):715-728.
PMID: 28688090
There is a need for improved and generally applicable scoring functions for fragment-based approaches to ligand design. Here, we evaluate the performance of a computationally efficient model for inhibitory activity...
10.
Pollock J, Borkin D, Lund G, Purohit T, Dyguda-Kazimierowicz E, Grembecka J, et al.
J Med Chem
. 2015 Aug;
58(18):7465-74.
PMID: 26288158
Multipolar interactions involving fluorine and the protein backbone have been frequently observed in protein-ligand complexes. Such fluorine-backbone interactions may substantially contribute to the high affinity of small molecule inhibitors. Here...