Zobrazeno 1 - 10
of 273
pro vyhledávání: '"Josef Holub"'
Autor:
Jan Vrána, Josef Holub, Maksim A. Samsonov, Zdeňka Růžičková, Josef Cvačka, Michael L. McKee, Jindřich Fanfrlík, Drahomír Hnyk, Aleš Růžička
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-7 (2021)
In comparison to their neutral or anionic counterparts, examples of cationic boron clusters remain scarce. Here, the authors prepare a variety of cationic polyhedral boranes by reacting closo-10-vertex carboranes with N-heterocyclic carbenes; the res
Externí odkaz:
https://doaj.org/article/21c4119fa0b647f68aac02e4a0513d98
Publikováno v:
Molecules, Vol 28, Iss 8, p 3645 (2023)
Modern computational protocols based on the density functional theory (DFT) infer that polyhedral closo ten-vertex carboranes are key starting stationary states in obtaining ten-vertex cationic carboranes. The rearrangement of the bicapped square pol
Externí odkaz:
https://doaj.org/article/afa1c22035f9494d8e306e642c5211d0
Autor:
Michael Kugler, Josef Holub, Jiří Brynda, Klára Pospíšilová, Suzan El Anwar, Dmytro Bavol, Miroslav Havránek, Vlastimil Král, Milan Fábry, Bohumír Grüner, Pavlína Řezáčová
Publikováno v:
Journal of Enzyme Inhibition and Medicinal Chemistry, Vol 35, Iss 1, Pp 1800-1810 (2020)
Human carbonic anhydrase IX (CA IX), a protein specifically expressed on the surface of solid tumour cells, represents a validated target both for anticancer therapy and diagnostics. We recently identified sulfonamide dicarbaboranes as promising inhi
Externí odkaz:
https://doaj.org/article/4e570bd3c5e44b59a3ffde6f4d2e255b
Publikováno v:
Reviews in Cardiovascular Medicine, Vol 23, Iss 6, p 210 (2022)
Acute myocardial infarction is a manifestation of atherosclerosis which may be fatal. In-hospital and short-term mortality rates after an acute myocardial infarction have declined in the past few decades. However, although long-term mortality has dec
Externí odkaz:
https://doaj.org/article/0d97f9a56bba4de1bfed173db03c5ead
Publikováno v:
Crystals, Vol 10, Iss 10, p 896 (2020)
On the basis of the direct transformations of closo-1,2-C2B8H10 with OH(−) and NH3 to arachno-1,6,9-OC2B8H13(−) and arachno-1,6,9-NC2B8H13, respectively, which were experimentally observed, the DFT computational protocol was used to examine the c
Externí odkaz:
https://doaj.org/article/efd5ccf6206f46c9a270d55978ccf38a
Autor:
Miroslav Havránek, Maksim A. Samsonov, Josef Holub, Zdeňka Růžičková, Ladislav Drož, Aleš Růžička, Jindřich Fanfrlík, Drahomír Hnyk
Publikováno v:
Molecules, Vol 25, Iss 5, p 1200 (2020)
Although 1-Ph-2-X-closo-1,2-C2B10H10 (X = F, Cl, Br, I) derivatives had been computed to have positive values of the heat of formation, it was possible to prepare them. The corresponding solid-state structures were computationally analyzed. Electrost
Externí odkaz:
https://doaj.org/article/6ef3ad25e6734b33b74e0f75cbc2dbf1
Autor:
José F. Marco, Juan Z. Dávalos-Prado, Drahomír Hnyk, Josef Holub, Ofelia B. Oña, Diego R. Alcoba, Maxime Ferrer, José Elguero, Luis Lain, Alicia Torre, Josep M. Oliva-Enrich
Publikováno v:
ACS Omega. 8:13993-14004
Autor:
D. Sravanakumar Perumalla, Sagar Ghorai, Tanmoy Pal, Drahomír Hnyk, Josef Holub, Eluvathingal D. Jemmis
Publikováno v:
Journal of Computational Chemistry. 44:256-260
Autor:
Jindřich Fanfrlík, Jiří Brynda, Michael Kugler, Martin Lepšík, Klára Pospíšilová, Josef Holub, Drahomír Hnyk, Jan Nekvinda, Bohumír Grüner, Pavlína Řezáčová
Publikováno v:
Physical chemistry chemical physics : PCCP.
Among non-covalent interactions, B-H⋯π and C-H⋯π hydrogen bonding is rather weak and less studied. Nevertheless, since both can affect the energetics of protein-ligand binding, their understanding is an important prerequisite for reliable predi
Autor:
Drahomír Hnyk, Dmytro Bavol, Aleš Růžička, Josef Holub, Mario Bakardjiev, Jan Vrána, Zdeňka Růžičková, Jindřich Fanfrlík, Maksim A. Samsonov
Publikováno v:
Inorganic Chemistry. 60:8428-8431
The electrophilic substitution of icosahedral closo-1-SB11H11 with methyl iodide has resulted in two B-functionalized thiaboranes, 7,12-I2-2,3,4,5,6,8,9,10,11-(CH3)9-1-closo-SB11 and 7,8,12-I3-2,3,4,5,6,9,10,11-(CH3)8-closo-1-SB11, with the former be