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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Investigation of the effect of the N N ‐oxidation process on the interaction of selected pyridine compounds with biomacromolecules: structural, spectral, theoretical and docking studies
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Investigation of the effect of the N N ‐oxidation process on the interaction of selected pyridine compounds with biomacromolecules: structural, spectral, theoretical and docking studies

机译：N N-氧化过程对吡啶化合物与生物调节的相互作用的研究：结构，光谱，理论和对接研究

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摘要

Two new N ‐oxide compounds, namely glycinium 2‐carboxy‐1‐(λ 1 ‐oxidaneyl)‐1λ 4 ‐pyridine‐6‐carboxylate–glycine–water (1/1/1), C 2 H 6 NO 2 + ·C 7 H 4 NO 5 ? ·C 2 H 5 NO 2 ·H 2 O or [(2,6‐HpydcO)(HGLY)(GLY)(H 2 O)], 1 , and methyl 6‐carboxy‐1‐(λ 1 ‐oxidaneyl)‐1λ 4 ‐pyridine‐2‐carboxylate, C 8 H 7 NO 5 or 2,6‐HMepydcO, 2 , were prepared and identified by elemental analysis, FT–IR, Raman spectroscopy and single‐crystal X‐ray diffraction. The X‐ray analysis of 1 revealed an ionic compound containing a 2,6‐HpydcO ? anion, a glycinium cation, a neutral glycine molecule and a water molecule. Compound 2 is a neutral compound with two independent units in its crystal structure. In addition to the hydrogen bonds, the crystal network is stabilized by π–π stacking interactions of the types pyridine–carboxylate and carboxylate–carboxylate. The thermodynamic stability and charge‐distribution patterns for isolated molecules of 2,6‐H 2 pydcO and 2,6‐HMepydcO, and their two similar derivatives, pyridine‐2,6‐dicarboxylic acid (2,6‐H 2 pydc) and dimethyl 1‐(λ 1 ‐oxidaneyl)‐1λ 4 ‐pyridine‐2,6‐dicarboxylate (2,6‐Me 2 pydcO), were studied by density functional theory (DFT) and natural bond orbital (NBO) analysis, respectively. 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.
机译：两种新的N-氧化物化合物，即甘油鎓2-羧基-1-（λ1-氧化烷基）-1λ4-吡啶-6-羧酸盐 - 甘氨酸 - 水（1/1/1），C 2 H 6 NO 2 +· C 7 H 4号5？ ·C 2 H 5 NO 2·H 2 O或[（2,6- HPYDCO）（HGLLY）（HGLY）（H 2 O）]，1和6-羧基-1-（λ1-氧化烷基） - 制备1λ4-吡啶-2-羧酸酯，C 8H 7 NO 5或2,6- HMEPYDCO，2，通过元素分析，FT-IR，拉曼光谱和单晶X射线衍射鉴定。 X射线分析1显示含有2,6- HPYDCO的离子化合物？阴离子，甘油鎓阳离子，中性甘氨酸分子和水分子。化合物2是具有两个独立单元的中性化合物，其晶体结构。除了氢键之外，晶体网络通过吡啶 - 羧酸盐的π-π堆叠相互作用稳定而稳定，羧酸盐 - 羧酸盐。 2,6-H 2 PyDCO和2,6- HmepydCo的分离分子的热力学稳定性和电荷分布图，及其两种类似的衍生物，吡啶-2,6-二羧酸（2,6-H 2 PyDC）和通过密度泛函理论（DFT）和天然键（NBO）分析，研究了1-（λ1-氧化烷）-1λ4-吡啶-2,6-二羧酸酯（2,6-ME 2 pydco）。使用对接计算研究了这些化合物及其类似物与九种选定的生物致摩托（BRAF激酶，CATB，DNA，RN，TRXR，TS和THE）进行相互作用的能力。

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