A new biologically active molecular scaffold: crystal structure of 7‐(3‐hydroxyphenyl)‐4‐methyl‐2 H H ‐[1,2,4]triazolo[3,2‐ c c ][1,2,4]triazole and selective antiproliferative activity of three isomeric triazolo–triazoles

Fusco Sandra; Capasso Domenica; Centore Roberto; Di Gaetano Sonia; Parisi Emmanuele

首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >A new biologically active molecular scaffold: crystal structure of 7‐(3‐hydroxyphenyl)‐4‐methyl‐2 H H ‐[1,2,4]triazolo[3,2‐ c c ][1,2,4]triazole and selective antiproliferative activity of three isomeric triazolo–triazoles

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A new biologically active molecular scaffold: crystal structure of 7‐(3‐hydroxyphenyl)‐4‐methyl‐2 H H ‐[1,2,4]triazolo[3,2‐ c c ][1,2,4]triazole and selective antiproliferative activity of three isomeric triazolo–triazoles

机译：一种新的生物活性分子支架：7-（3-羟基苯基）-4-甲基-2HH-[1,2,4]三唑的晶体结构[3,2-CC] [1,2,4]三唑和选择性三种异构三唑 - 三唑的抗增殖活性

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A study of three isomeric compounds containing a phenolic moiety attached to the nitrogen‐rich triazolo–triazole bicycle is presented. In the three isomers, the phenolic OH group is in the ortho , meta and para positions. The crystal structure analysis of the meta isomer (C 10 H 9 N 5 O) shows that the 2 H ‐tautomer is present in the crystal and that the molecule adopts a substantially planar geometry. However, the conformation found in the crystal is different compared to the monoprotonated cation of the same compound previously investigated in several salts. The packing of the meta isomer is driven by the formation of strong hydrogen bonds and shows the formation of infinite planar ribbons, parallel to a , formed around 2 1 crystallographic axes. The three isomers were tested against some cancer cell lines and also against normal cell lines. The ortho isomer shows a weak antiproliferative activity, the meta isomer shows significant antiproliferative activity against some cancer lines and no activity against healthy cell lines, and the para isomer is active against all the tested cell lines.

机译：介绍了含有附着在富含氮的三唑 - 三唑自行车上的含有酚部分的三种异构化合物的研究。在三个异构体中，酚类OH基团位于邻，Meta和Para位置。 Meta异构体的晶体结构分析（C 10 H 9 N 5 O）表明，2 H- utomer存在于晶体中，并且该分子采用基本平坦的几何形状。然而，与先前在几种盐中研究的相同化合物的单议突阳离子相比，晶体中发现的构象不同。通过形成强氢键的形成驱动了元异构体的填充，并且显示了形成约为A的无限平面带的形成，形成约21个晶体轴。将三个异构体对一些癌细胞系进行测试，以及对抗正常细胞系。 Ortho异构体显示出弱的抗增殖活性，所述荟萃异构体显示出对某些癌症系的显着抗增殖活性，并且对健康细胞系没有活性，并且对β异构体对所有测试细胞系有效。

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《Acta crystallographica. Section C, Structural chemistry.》 |2019年第10期|共6页
作者
Fusco Sandra; Capasso Domenica; Centore Roberto; Di Gaetano Sonia; Parisi Emmanuele;
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作者单位

Dipartimento di Scienze Chimiche Università degli Studi di Napoli `Federico II' Complesso di;

Dipartimento di Farmacia Università degli Studi di Napoli `Federico II' Via Mezzocannone 16;

Dipartimento di Scienze Chimiche Università degli Studi di Napoli `Federico II' Complesso di;

CNR–Institute of Biostructures and Bioimaging Via Mezzocannone 16 80134 Naples Italy;

Dipartimento di Scienze Chimiche Università degli Studi di Napoli `Federico II' Complesso di;

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正文语种 eng
中图分类晶体学;
关键词
heterocycle; triazole; cytotoxicity; antiproliferative; crystal structure;

机译：杂环;三唑;细胞毒性;抗增殖;晶体结构;

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1. A new biologically active molecular scaffold: crystal structure of 7‐(3‐hydroxyphenyl)‐4‐methyl‐2 H H ‐[1,2,4]triazolo[3,2‐ c c ][1,2,4]triazole and selective antiproliferative activity of three isomeric triazolo–triazoles [J] . Fusco Sandra, Capasso Domenica, Centore Roberto, Acta crystallographica. Section C, Structural chemistry. . 2019,第10期

机译：一种新的生物活性分子支架：7-（3-羟基苯基）-4-甲基-2HH-[1,2,4]三唑的晶体结构[3,2-CC] [1,2,4]三唑和选择性三种异构三唑 - 三唑的抗增殖活性
2. Synthesis and characterization of biologically active new Schiff bases containing 3-functionalized 1,2,4-triazoles and their zinc(II) complexes: crystal structure of 4-bromo-2-[(E)-(l H-1,2,4-triazol-3-ylimino)-methyl]phenol [J] . Zahid H. Chohan, M. Hanif Applied Organometallic Chemistry . 2011,第10期

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3. Synthesis and characterization of biologically active new Schiff bases containing 3-functionalized 1,2,4-triazoles and their zinc(II) complexes: crystal structure of 4-bromo-2-[(E)-(1H-1,2,4-triazol-3-ylimino)- methyl]phenol [J] . Zahid H. Chohan, M. Hanif Applied Organometallic Chemistry . 2011,第10期

机译：具有3功能化的1,2,4-三唑及其锌（II）配合物的具有生物活性的新席夫碱的合成与表征：4-溴-2-[[（E）-（1H-1,2,4） -三唑-3-ylimino）-甲基]苯酚
4. COMPARATIVE CHARACTERISTICS OF TWO ISOMERIC EXPLOSIVES: 4-NITRO-5-NITRIMINO-1H-1,2,4-TRIAZOLE AND 3-NITRO-5-NITRIMINO-1,4H-1,2,4-TRIAZOLE [C] . A.M. Astachov, V.A. Revenko, E.S. Buka Seminar on New Trends in Research of Energetic Materials; 20040420-22; Pardubice(CZ) . 2004

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5. The Versatile Chemistry of Aryl Substituted 1,2,4-triazole Ligands in Molecular Magnetism. [D] . Savard, Didier. 2010

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机译：合成，晶体和分子结构，振动光谱，DFT研究和4-（2-氯苄基）-1-（4-羟基-3 - （（4-羟基哌啶-1-基）甲基-5-甲氧基苯基）的致活性研究 - 1,2,4三唑唑4,3-a喹唑啉-5（4h） - 酮
8. Solubility Report of 1-Methyl-3,5-Dinitro-1H-1,2,4-Triazole (MDNT) and 2-Methyl-4,5-Dinitro-2H-1,2,3-Triazole 1-Oxide (MDNTO) for Co-Crystallization Screen. [R] . Caflin, K. C., Sanchez, P. 2015

机译：1-甲基-3,5-二硝基-1H-1,2,4-三唑（mDNT）和2-甲基-4,5-二硝基-2H-1,2,3-三唑-1-氧化物（mDNTO）的溶解度报告）用于共结晶筛选。

A new biologically active molecular scaffold: crystal structure of 7‐(3‐hydroxyphenyl)‐4‐methyl‐2 H H ‐[1,2,4]triazolo[3,2‐ c c ][1,2,4]triazole and selective antiproliferative activity of three isomeric triazolo–triazoles

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