Reaction of 2‐[(2‐aminoethyl)amino]ethanol with pyridine‐2‐carbaldehyde and complexation of the products with Cu II II and Cd II II along with docking studies

Mardani Zahra; Hakimi Mohammad; Moeini Keyvan; Mohr Fabian

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Reaction of 2‐[(2‐aminoethyl)amino]ethanol with pyridine‐2‐carbaldehyde and complexation of the products with Cu II II and Cd II II along with docking studies

机译：用吡啶-2-甲醛的2 - [（2-氨基乙基）氨基]乙醇的反应及CU II II和CDI II的络合与对接研究

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The reaction between 2‐[2‐(aminoethyl)amino]ethanol and pyridine‐2‐carbaldehyde in a 1:2 molar ratio affords a mixture containing 2‐({2‐[(pyridin‐2‐ylmethylidene)amino]ethyl}amino)ethanol (PMAE) and 2‐[2‐(pyridin‐2‐yl)oxazolidin‐3‐yl]‐ N ‐(pyridin‐2‐ylmethylidene)ethanamine (POPME). Treatment of this mixture with copper(II) chloride or cadmium(II) chloride gave trichlorido[(2‐hydroxyethyl)({2‐[(pyridin‐2‐ylmethylidene)amino]ethyl})azanium]copper(II) monohydrate, [Cu(C 10 H 16 N 3 O)Cl 3 ]·H 2 O or [Cu(HPMAE)Cl 3 ]·H 2 O, 1 , and dichlorido{2‐[2‐(pyridin‐2‐yl)oxazolidin‐3‐yl]‐ N ‐(pyridin‐2‐ylmethylidene)ethanamine}cadmium(II), [CdCl 2 (C 16 H 18 N 4 O)] or [CdCl 2 (POPME)], 2 , which were characterized by elemental analysis, FT–IR, Raman and 1 H NMR spectroscopy and single‐crystal X‐ray diffraction. PMAE is potentially a tetradentate N 3 O‐donor ligand but coordinates to copper here as an N 2 donor. In the structure of 1 , the geometry around the Cu atom is distorted square pyramidal. In 2 , the Cd atom has a distorted octahedral geometry. In addition to the hydrogen bonds, there are π–π stacking interactions between the pyridine rings in the crystal packing of 1 and 2 . The ability of PMAE, POPME and 1 to interact with ten selected biomolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B‐DNA) was investigated by docking studies and compared with doxorubicin.

机译：在1：2摩尔比中2- [2-（氨基乙基）氨基]乙醇和吡啶-2-氨基醛之间的反应提供含有2 - （{2 - [（吡啶-2-基甲基）氨基]乙基}氨基的混合物）乙醇（PMAE）和2- [2-（吡啶-2-基）恶唑胺-3-基] - N - （Pyridin-2-基甲基）乙醇胺（POPME）。将该混合物用氯化铜（II）或氯化镉处理，得到三氯丙胺[（2-羟乙基）（{2 - [（吡啶-2-基甲基）氨基]乙基}）碘]铜（II）一水合物，[ Cu（C 10 H 16 N 3 O）Cl 3]·H 2 O或[Cu（HPMAE）Cl 3]·H 2 O，1和Dihlorido {2- [2-（吡啶-2-基）恶唑烷 - 3-Y1] - N - （吡啶-2-基甲基）乙酰胺}镉（II），[CDCl 2（C 16 H 18 N 4 O）]或[CDCl 2（POPME）]，2，其特征在于元素分析，FT-IR，拉曼和1 H NMR光谱和单晶X射线衍射。 PMAE可能是一种四肠N 3 O-供体配体，但在此作为N 2供体坐标。在1的结构中，Cu原子周围的几何形状是扭曲的方形金字塔。在2中，CD原子具有扭曲的八面体几何形状。除了氢键之外，在晶体包装中的吡啶环之间存在π-π堆叠相互作用，晶体填料为1和2。通过对接研究，研究了PMAE，POPME和1与十种选定的生物分子相互作用（BRAF激酶，CATB，DNA，RN，TRXR，TS，TOP II和B-DNA）的能力。

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来源
《Acta crystallographica. Section C, Structural chemistry.》 |2019年第7期|共8页
作者
Mardani Zahra; Hakimi Mohammad; Moeini Keyvan; Mohr Fabian;
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作者单位

Inorganic Chemistry Department Faculty of Chemistry Urmia University 57561-51818 Urmi I. R. Iran;

Chemistry Department Payame Noor University 19395-4697 Tehran I. R. Iran;

Chemistry Department Payame Noor University 19395-4697 Tehran I. R. Iran;

Fakultt für Mathematik und Naturwissenschaften Anorganische Chemie Bergische Universit?t;

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正文语种 eng
中图分类晶体学;
关键词
oxazolidine; Schiff base; copper chloride; cadmium chloride; crystal structure; docking study;

机译：恶唑烷;Schiff Base;氯化铜;氯化镉;晶体结构;对接研究;

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1. Reaction of 2‐[(2‐aminoethyl)amino]ethanol with pyridine‐2‐carbaldehyde and complexation of the products with Cu II II and Cd II II along with docking studies [J] . Mardani Zahra, Hakimi Mohammad, Moeini Keyvan, Acta crystallographica. Section C, Structural chemistry. . 2019,第7期

机译：用吡啶-2-甲醛的2 - [（2-氨基乙基）氨基]乙醇的反应及CU II II和CDI II的络合与对接研究
2. Preparation, spectral, antimicrobial properties and anticancer molecular docking studies of new metal complexes [M(caffeine)(4)] (PF6)(2); M = Fe(II), Co(II), Mn(II), Cd(II), Zn(II), Cu(II), Ni(II) [J] . El Hamdani H., El Amane M. Journal of Molecular Structure . 2019,第期

机译：新金属配合物的制备，光谱，抗菌性能和抗癌分子对接研究[M（咖啡因）（4）]（PF6）（2）; M = Fe（II），CO（II），Mn（II），CD（II），Zn（II），Cu（II），Ni（II）
3. Synthesis, structural, spectral, and anticancer activity by computational molecular docking studies of the complexes [M(II)(Th)(2)(H2O)(4)] M(II) = Cd(II), Ni(II), Mn(II) and Cu(II); Th: Theophyllinate [J] . El Hamdani H., El Amane M., Mohammed B. Ba, Journal of Molecular Structure . 2019,第期

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4. Inter- intraligand reactions in Cu(II)/amino acid and peptide complexes [C] . Ping Wang, Chrys Wesdemiotis ASMS Conference on Mass Spectrometry and Allied Topics . 2006

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5. Practicum Three, August 2000. Novel applications of carbon-13 indirect detection NMR to metabolic tracer studies in small tissue samples. Practicum Two, December 1998. Proton and platinum-195 NMR spectroscopic characterization of the products formed in reactions of N-isobutyramide-Gly-Phe-Leu-Gly-ethylenediamine and similar model ligands with potassium tetrachloroplatinate (II). Practicum One, August 1997. Synthesis of a polyamide containing repeating macrocyclic chelate units: Evaluation of its gadolinium(3+) complex as a MRI contrast agent. [D] . Burgess, Shawn C. 2000

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Reaction of 2‐[(2‐aminoethyl)amino]ethanol with pyridine‐2‐carbaldehyde and complexation of the products with Cu II II and Cd II II along with docking studies

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