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 - Journal Article
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
R&D Projects: GA MŠMT(CZ) LO1603; GA ČR(CZ) GA18-10504S
EU Projects: European Commission(CZ) CZ.2.16/3.1.00/24510
Institutional support: RVO:68378271
Keywords : pyridine dicarboxylate * N-oxide * DFT calculations * docking studies * crystal structure * X-ray analysis
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 1.090, year: 2019
Method of publishing: Limited access
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.
Permanent Link: http://hdl.handle.net/11104/0304134