Reaction of 2-[(2-aminoethyl)amino]ethanol with pyridine-2-carbaldehyde and complexation of the products with CuII and CdII along with docking studies

2019 ◽  
Vol 75 (7) ◽  
pp. 951-959 ◽  
Author(s):  
Zahra Mardani ◽  
Mohammad Hakimi ◽  
Keyvan Moeini ◽  
Fabian Mohr
Keyword(s):  
Crystal Packing ◽  
Docking Studies ◽  
Molar Ratio ◽  
Distorted Octahedral Geometry ◽  
X Ray Diffraction ◽  
Donor Ligand ◽  
X Ray ◽  
H Nmr ◽  
Distorted Octahedral ◽  
Ft Ir

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(C10H16N3O)Cl3]·H2O or [Cu(HPMAE)Cl3]·H2O, 1, and dichlorido{2-[2-(pyridin-2-yl)oxazolidin-3-yl]-N-(pyridin-2-ylmethylidene)ethanamine}cadmium(II), [CdCl2(C16H18N4O)] or [CdCl2(POPME)], 2, which were characterized by elemental analysis, FT–IR, Raman and 1H NMR spectroscopy and single-crystal X-ray diffraction. PMAE is potentially a tetradentate N3O-donor ligand but coordinates to copper here as an N2 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.

scholarly journals Crystal structure of (E)-4-hydroxy-6-methyl-3-{1-[2-(4-nitrophenyl)hydrazinylidene]ethyl}-2H-pyran-2-one

2017 ◽  
Vol 73 (2) ◽  
pp. 223-226 ◽  
Author(s):  
Kirandeep ◽  
Ahmad Husain ◽  
Pooja Negi ◽  
Girijesh Kumar ◽  
Ramesh Kataria
Keyword(s):  
Single Crystal ◽  
Crystal Packing ◽  
Molar Ratio ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Dehydroacetic Acid ◽  
Compound C ◽  
Ft Ir ◽  
C Nmr

The title compound, C14H13N3O5(HMNP), was synthesized by the simple condensation ofp-nitrophenylhydrazine with dehydroacetic acid (DHA) in a 1:1 molar ratio in ethanol. HMNP has been characterized by using FT–IR,1H and13C NMR and UV–Vis spectroscopic and single-crystal X-ray diffraction techniques. The crystal packing reveals strong hydrogen bonds between the NH group and the carbonyl O atom of dihydropyranone moiety, forming chains along [101]. The thermal stability of the synthesized compound was confirmed by thermogravimetric analysis and it was found to be stable up to 513 K. The UV–Vis spectrum shows the presence of a strong band at λmax394 nm.1H NMR and single-crystal X-ray analyses confirmed the presence of theenolform of the ligand and dominance over theketoform. The crystal studied was a non-merohedral twin with the refined ratio of the twin components being 0.3720 (19):0.6280 (19).

Complexation to Cadmium(II) of a Tetradentate Ligand Resulting from the Condensation of 2-Pyridinecarbaldehyde with N-(2- Aminoethyl)propane-1,3-diamine

2013 ◽  
Vol 68 (3) ◽  
pp. 267-271 ◽  
Author(s):  
Mohammad Hakimi ◽  
Zahra Mardani ◽  
Keyvan Moeini ◽  
Esther Schuh ◽  
Fabian Mohr
Keyword(s):  
Crystal Structure ◽  
Molar Ratio ◽  
Distorted Octahedral Geometry ◽  
X Ray Diffraction ◽  
Iodide Ions ◽  
H Nmr ◽  
Distorted Octahedral ◽  
Elemental Analyses ◽  
Ft Ir ◽  
Nmr Signals

The reaction of 2-pyridinecarbaldehyde with N-(2-aminoethyl)propane-1,3-diamine in a 2 : 1 molar ratio under microwave irradiation gave 2-(2-(pyridin-2-yl)-tetrahydropyrimidin-1(2H)-yl)-N- (pyridin-2-ylmethylene)ethanamine (L) as a mixture with the isomer 3-(2-(pyridin-2-yl)imidazolidin- 1-yl)-N-(pyridin-2-ylmethylene)propan-1-amine (L*). The molecules were characterized by elemental analyses and spectroscopic methods. Percentages of L and L* were evaluated through integration of selected 1H NMR signals. The cadmium iodide complex of L, [Cd(L)I2]·H2O (1), was prepared and identified by elemental analysis, FT-IR, Raman, and 1H NMR spectroscopy, and single-crystal X-ray diffraction. In the crystal structure of 1 the cadmium atom with four coordinated nitrogen atoms and two iodide ions has a distorted octahedral geometry. A water molecule is also incorporated in the crystal network. Several hydrogen bonds including N-H···O, C-H···O, C-H···I, and O-H···I interactions are present in the crystal structure of 1.

Structural, spectral and docking studies of a coordination polymer of zinc(II) formed by a pyridine-derived linker

2018 ◽  
Vol 73 (6) ◽  
pp. 369-375 ◽  
Author(s):  
Farzin Marandi ◽  
Keyvan Moeini ◽  
Fereshteh Alizadeh ◽  
Zahra Mardani ◽  
Ching Kheng Quah ◽  
...  
Keyword(s):  
Coordination Polymer ◽  
Docking Studies ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Docking Calculations ◽  
Ft Ir ◽  
Zinc Coordination ◽  
Linear Coordination

AbstractA mixed ligand zinc coordination polymer, {Zn(μ-DPE)(DBM)2}n (1) (HDBM: dibenzoylmethane and DPE: (E)-1,2-di(pyridin-4-yl)ethene), was prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy and single-crystal X-ray diffraction. In the 1D linear coordination polymer of 1, the zinc atom has a ZnN2O4 environment with octahedral geometry. These complex units are linked by the bridging of the planar N2 donor DPE ligands. In the coordination network of complex 1, in addition to the hydrogen bonds, the network is more stabilized by π–π stacking interactions between pyridine and β-diketone moieties of the ligands. These interactions increase the ability of the compound to interact with biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) as investigated by docking calculations.

scholarly journals An ionic Cd/Hg mixed-metal complex with an aminoalcohol ligand

2018 ◽  
Vol 73 (12) ◽  
pp. 959-963
Author(s):  
Zahra Mardani ◽  
Reza Kazemshoar-Duzduzani ◽  
Keyvan Moeini ◽  
Majid Darroudi ◽  
Cameron Carpenter-Warren ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Metal Complex ◽  
Ionic Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Mixed Metal ◽  
H Nmr ◽  
Distorted Octahedral ◽  
Ft Ir

AbstractA cadmium–mercury mixed-metal complex of cis-2-((2-((2-hydroxyethyl)amino)ethyl)amino)cyclohexan-1-ol (HEAC), [Cd(HEAC)2][HgI4] (1), was prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy, and single-crystal X-ray diffraction. The X-ray analysis revealed an ionic structure for 1 in which the cadmium and mercury atoms have CdN4O2 and HgI4 environments, with distorted octahedral and tetrahedral geometries, respectively. The packing of the components in the crystal of 1 is supported by O–H···I hydrogen bonds, and these interactions lead to the formation of an ${\rm{R}}_4^4$(22) motif.

scholarly journals Synthesis, Structure and Antioxidant Activity of Mixed Ruthenium(III) Benzoyl Pyridine Complex

2020 ◽  
Vol 32 (3) ◽  
pp. 641-645
Author(s):  
E. Jayanthi ◽  
M. Anusuya ◽  
R. Anusuya ◽  
K. Thenmozhi ◽  
A. Nagaveni ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Carbonyl Oxygen ◽  
Distorted Octahedral Geometry ◽  
Significant Activity ◽  
X Ray Diffraction ◽  
X Ray ◽  
Pyridine Complex ◽  
Pyridine Nitrogen ◽  
Distorted Octahedral ◽  
Ft Ir

A new ruthenium arsine complex was prepared by reacting equimolar ratio of [RuBr3(AsPh3)3] and 2-benzoyl pyridine. It was characterized by microanalysis, FT-IR and single crystal X-ray diffraction studies. X-ray diffraction data showed the distorted octahedral geometry of the complex. The pyridine nitrogen and carbonyl oxygen of the ligand coordinated with the metal center. Antioxidant activity of the complex was analyzed using different assays, which manifested significant activity. It has been found that a newly synthesized complex possessed better antioxidant activity than the ligand and precursor complex.

Synthesis, Crystal Structure and DNA-Binding Properties of a Cadmium(II) Complex with 2,6-Bis(N-methylbenzimidazol-2-yl)pyridine

2011 ◽  
Vol 66 (10) ◽  
pp. 1049-1055 ◽  
Author(s):  
Huilu Wu ◽  
Xingcai Huang ◽  
Jingkun Yuan ◽  
Fan Kou ◽  
Fei Jia ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Distorted Octahedral Geometry ◽  
Spectral Measurements ◽  
X Ray Diffraction ◽  
Binding Properties ◽  
X Ray ◽  
Spectrophotometric Methods ◽  
H Nmr ◽  
Distorted Octahedral ◽  
Dna Binding Properties

A new complex of Cd(II) picrate (pic) based on the ligand 2,6-bis(N-methylbenzimidazol-2-yl)- pyridine (mbbp) has been synthesized and characterized by elemental analysis, electrical conductivity, 1H NMR, IR and UV/Vis spectral measurements. The crystal structure of the Cd(II) complex, [Cd(mbbp)2](pic)2, has been determined by single-crystal X-ray diffraction. The Cd(II) cation is bonded to two mbbp ligands through six nitrogen atoms, resulting in a distorted octahedral geometry. Interaction of the complex with DNA was investigated by spectrophotometric methods and viscosity measurements. The experimental results suggest that the Cd(II) complex binds to DNA in an intercalation mode.

Liquid crystalline polyureas with oligo(ethylene glycol) sequences

e-Polymers ◽  
2010 ◽  
Vol 10 (1) ◽  
Author(s):  
Shahram Mehdipour-Ataei ◽  
Leila Akbarian-Feizi
Keyword(s):  
Liquid Crystalline ◽  
Spectroscopic Method ◽  
Polymerization Reaction ◽  
X Ray Diffraction ◽  
Subsequent Reaction ◽  
Scanning Calorimetry ◽  
Polar Solvents ◽  
X Ray ◽  
H Nmr ◽  
Ft Ir

AbstractA diamine monomer containing ester, amide and ether functional groups was prepared and its polymerization reaction with different diisocyanates to give main chain poly(ester amide ether urea)s was investigated. The monomer was synthesized via reaction of terephthaloyl chloride with 4-hydroxybenzoic acid and subsequent reaction of the resulted diacid with 1,8-diamino-3,6-dioxaoctane. The polymers were characterized by FT-IR and 1H-NMR spectroscopic method and elemental analysis. The resulting polymers exhibited excellent solubility in polar solvents. Crystallinity of the resulted polymers was evaluated by wide-angle X-ray diffraction (WXRD) method, and they exhibited semi-crystalline patterns. The glass transition temperatures (Tg) of the polymers determined by differential scanning calorimetry (DSC) and dynamic mechanical thermal analysis (DMTA) were in the range of 88-112 °C. The temperatures for 10% weight loss (T10) from their thermogravimetric analysis (TGA) curves were found to be in the range of 297-312 °C in air. Also the prepared polyureas showed liquid crystalline character.

scholarly journals Crystal structure and molecular docking studies of new pyrazole-4-carboxamides

2019 ◽  
Vol 25 (1) ◽  
pp. 66-72 ◽  
Author(s):  
Li Qiao ◽  
Peng-Peng Cai ◽  
Zhong-Hua Shen ◽  
Hong-Ke Wu ◽  
Cheng-Xia Tan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Botrytis Cinerea ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Active Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Docking Studies ◽  
H Nmr

AbstractTwo pyrazol-4-carboxamides, 3-(difluoromethyl)-N-(mesitylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxa-mide (7a) and 3-(difluoromethyl)-N-((3,5-dimethylphenyl) carbamoyl)-1-methyl-1H-pyrazole-4-carboxamide (7b) were synthesized and their structures were confirmed by the aid of 1H NMR and HRMS analyses. The structure of the pyrazole-4-carboxamide, 7a was also determined by X-ray diffraction. The preliminary activity results demonstrate that these two compounds exhibit good inhibitory activity against Botrytis cinerea. Further docking results indicated that the key active group is difluoromethyl pyrazole moiety.

A coordination polymer of mercury(II) formed by triazole-based and chloride linkers

2017 ◽  
Vol 72 (8) ◽  
pp. 573-577 ◽  
Author(s):  
Seyed Ghorban Hosseini ◽  
Keyvan Moeini ◽  
Mohammed S.M. Abdelbaky ◽  
Santiago García-Granda
Keyword(s):  
Coordination Polymer ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Coordination Numbers ◽  
H Nmr ◽  
Square Planar ◽  
Polymeric Chains ◽  
Ft Ir ◽  
Hybrid Coordination

AbstractIn this work, a coordination polymer formed from 4,5-diamino-3-methyl-4H-1,2,4-triazol-1-ium chloride (DAMT·HCl) and HgCl2 formulated as [Hg5(μ-DAMT)2(μ-Cl)6(μ3-Cl)2Cl2]n has been prepared and characterized by elemental analysis, FT-IR, 1H NMR spectroscopy, and single-crystal X-ray diffraction. X-ray analysis of the complex revealed an organic-inorganic hybrid coordination polymer containing three different mercury atoms with coordination numbers of 4 (HgN(μ-Cl)2(μ3-Cl)), 5 (Hg(μ-Cl)3(μ3-Cl)Cl), and 6 (HgN2(μ-Cl)2(μ3-Cl)2) and seesaw, octahedral, and square pyramidal geometries, respectively. The polymeric chains are extended to a three-dimensional (3D) array by C–H···Cl and N–H···Cl interactions. In addition to these hydrogen bonds, there are Hg···Cl interactions with the mercury atoms with coordination numbers 4 and 5 to complete their pseudo-square planar and -octahedral geometries, respectively.

A new three-dimensional CdIIsupramolecular framework constructed from the 1-[(1H-tetrazol-5-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane ligand

2015 ◽  
Vol 71 (2) ◽  
pp. 93-96 ◽  
Author(s):  
Qiang Li ◽  
Hui-Ting Wang ◽  
Lin Zhou
Keyword(s):  
Crystal Packing ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral ◽  
Cl Atoms

A new tetrazole–metal supramolecular compound, di-μ-chlorido-bis(trichlorido{1-[(1H-tetrazol-5-yl-κN2)methyl]-1,4-diazoniabicyclo[2.2.2]octane}cadmium(II)), [Cd2(C8H16N6)2Cl8], has been synthesized and structurally characterized by single-crystal X-ray diffraction. In the structure, each CdIIcation is coordinated by five Cl atoms (two bridging and three terminal) and by one N atom from the 1-[(1H-tetrazol-5-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane ligand, adopting a slightly distorted octahedral coordination geometry. The bridging bicyclo[2.2.2]octane and chloride ligands link the CdIIcations into one-dimensional ribbon-like N—H...Cl hydrogen-bonded chains along thebaxis. An extensive hydrogen-bonding network formed by N—H...Cl and C—H...Cl hydrogen bonds, and interchain π–π stacking interactions between adjacent tetrazole rings, consolidate the crystal packing, linking the poymeric chains into a three-dimensional supramolecular network.

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