Investigation of the effect of the N-oxidation process on the interaction of selected pyridine compounds with biomacromolecules: structural, spectral, theoretical and docking studies

0519113 - FZÚ 2020 RIV US eng J - Článek v odborném periodiku
Hakimi, M. - Sadeghi, F. - Feizi, N. - Moeini, K. - Kučeráková, Monika - Dušek, Michal
Investigation of the effect of the N-oxidation process on the interaction of selected pyridine compounds with biomacromolecules: structural, spectral, theoretical and docking studies.
Acta Crystallographica Section C-Structural Chemistry. Roč. 75, June (2019), s. 750-757. ISSN 2053-2296. E-ISSN 2053-2296
Grant CEP: GA MŠMT(CZ) LO1603; GA ČR(CZ) GA18-10504S
GRANT EU: European Commission(CZ) CZ.2.16/3.1.00/24510
Institucionální podpora: RVO:68378271
Klíčová slova: pyridine dicarboxylate * N-oxide * DFT calculations * docking studies * crystal structure * X-ray analysis
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 1.090, rok: 2019
Způsob publikování: Omezený přístup
https://doi.org/10.1107/s2053229619006375

Two new N-oxide compounds, namely glycinium 2-carboxy-1-( λ1-oxidaneyl)- 1λ 4-pyridine-6-carboxylate–glycine–water (1/1/1), C2H6NO2+.C7H4NO5-.C2H5-NO2.H2O or [(2,6-HpydcO)(HGLY)(GLY)(H2O)], 1, and methyl 6-carboxy-1- (λ1-oxidaneyl)-1λ4-pyridine-2-carboxylate, C8H7NO5 or 2,6-HMepydcO, 2, were prepared and identified by elemental analysis, FT–IR, Raman spectroscopy and single-crystal X-ray diffraction. The ability of these compounds and their analogues to interact with nine selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) was investigated using docking calculations.
Trvalý link: http://hdl.handle.net/11104/0304134