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首页> 外文期刊>Journal of Molecular Structure >Crystal structure of 1-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)-3,5-diphenyl-1H-pyrazole and molecular docking studies of 1-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)-3,5-diphenyl-1H-pyrazole and 5-methyl-1-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)-3-phenyl-1H-pyrazole towards tyrosine kinases
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Crystal structure of 1-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)-3,5-diphenyl-1H-pyrazole and molecular docking studies of 1-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)-3,5-diphenyl-1H-pyrazole and 5-methyl-1-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)-3-phenyl-1H-pyrazole towards tyrosine kinases

机译：1-（1,3-二甲基-4-硝基-1H-吡唑-5-基-1H-吡唑的晶体结构-3,5-二苯基-1H-吡唑和1-（1,3-二甲基-4-的分子对接研究 硝基-1H-吡唑-5-基）-3,5-二苯基-1H-吡唑和5-甲基-1-（1,3-二甲基-4-硝基-1H-吡唑-5-基）-3-苯基 -1H-吡唑向酪氨酸激酶

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摘要

The title compound, C20H17N5O2, crystallizes with three independent molecules (A, B and C) in the asymmetric unit with almost identical geometrical parameters. The molecules are far from planar as a result of steric repulsion between the rings. In the crystal, the A, B and C molecules are linked by a pair of C-H...O and one C-H...N hydrogen bonds forming A, B and C trimer. These trimers are further linked by a fourth C-H...N hydrogen bond, forming layers that stack along 10 (1) over bar plane which are in turn linked by fifth C-H...O interactions, along b-axis. Interlayers pi...pi interactions between different pyrazole rings of two molecules add extra lattice supramolecularity. All interactions form a compact 3D supramolecular structure. Molecular docking techniques are carried out to explore the interactions of the title compound and closely related structures with bcr/abl and epidermal growth factor receptor tyrosine kinases (EGFR and HER2) to interpret the cytotoxic activities of some of them toward K562 and MCF-7 cancer cell lines. Results of the molecular docking reveal strong interactions between the title compound and one of the closely related structure (muting the phenyl group to methyl at position 5 in pyrazole ring) with the studied proteins. (C) 2021 Elsevier B.V. All rights reserved.
机译：标题化合物C20H17N5O2在不对称单元中与三个独立分子（A、B和C）结晶，几何参数几乎相同。由于环之间的空间斥力，分子远离平面。在晶体中，A、B和C分子由一对C-H连接。。。O和一个C-H。。。形成A、B和C三聚体的N氢键。这些三聚体由第四个C-H进一步连接。。。N氢键，形成沿棒面10（1）堆叠的层，这些层依次由第五个C-H连接。。。O沿b轴的相互作用。中间层皮。。。两个分子的不同吡唑环之间的pi相互作用增加了额外的晶格超分子性。所有的相互作用形成一个紧凑的三维超分子结构。采用分子对接技术探索标题化合物和密切相关结构与bcr/abl和表皮生长因子受体酪氨酸激酶（EGFR和HER2）的相互作用，以解释其中一些对K562和MCF-7癌细胞系的细胞毒活性。分子对接的结果显示，标题化合物和一个密切相关的结构（在吡唑环的第5位将苯基静音为甲基）与所研究的蛋白质之间存在强烈的相互作用。（c）2021爱思唯尔B.V.保留所有权利。

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