scholarly journals o-Carboranylalkoxy-1,3,5-Triazine Derivatives: Synthesis, Characterization, X-ray Structural Studies, and Biological Activity

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2194 ◽  
Author(s):  
Guo Jin ◽  
Hyun Ban ◽  
Hiroyuki Nakamura ◽  
Jong-Dae Lee
Keyword(s):  
Biological Activity ◽  
B16 Melanoma ◽  
Molecular Structures ◽  
In Vitro Studies ◽  
Structural Studies ◽  
Triazine Ring ◽  
X Ray ◽  
X Ray Crystallography ◽  
Triazine Derivatives

Morpholine- and bis(2-methoxyethyl)amine-substituted 1,3,5-triazine derivatives containing an alkoxy-o-carborane in the 6-position of the triazine ring were successfully synthesized. The molecular structures of the methoxy- and ethoxy-o-carboranyl-1,3,5-triazines were established by X-ray crystallography. In vitro studies showed that the methylene bridged morpholine- and bis(2-methoxyethyl)amine-substituted o-carboranyl-1,3,5-triazines accumulated to high levels in B16 melanoma cells and exhibited higher cytotoxicity than p-boronophenylalanine.

scholarly journals Molecular mechanisms of enzyme dysfunction in human phosphoglucomutase-1 deficiency

2019 ◽  
Author(s):  
◽  
Kyle Matthew Stiers
Keyword(s):  
Molecular Mechanisms ◽  
Structural Features ◽  
Therapeutic Interventions ◽  
Structural Studies ◽  
X Ray ◽  
Missense Variants ◽  
X Ray Crystallography ◽  
Ancient Lineage ◽  
Research Opportunity

Human phosphoglucomutase-1 (PGM1) belongs to the [alpha]-D-phosphohexomutase superfamily, an ancient lineage of enzymes critical for carbohydrate metabolism. PGM1 catalyzes the interconversion of glucose-1-phosphate and glucose-6-phosphate, acting as the pivot between energy storage and utilization. Recently, PGM1 has been implicated as the monogenic cause of an inherited metabolic disease in humans, called PGM1 deficiency. The disease presents with highly variable phenotype in patients and is difficult to diagnose. Furthermore, genotype-phenotype relationships remain unclear-even in siblings with the same missense variants, no obvious correlation exists. PGM1 deficiency is a unique research opportunity due to the lack of clear rationale for varying effects of missense variants, availability of patient data, favorable in vitro behavior of recombinantly expressed PGM1, and the limited number of structural studies characterizing individual missense variants. In this work we have characterized multiple molecular mechanisms of disease through X-ray crystallography and biochemistry. Thus, this work provides a foundation for physicians to make much more accurate prognostic decisions when advising patients, identifies variants with possible therapeutic interventions, and informs us of key dynamics and structural features required for proper functioning of human PGM1.

scholarly journals Cavity-Containing [Fe2L3]4+ Helicates: An Examination of Host-Guest Chemistry and Cytotoxicity

2021 ◽  
Vol 9 ◽  
Author(s):  
Lynn S. Lisboa ◽  
Mie Riisom ◽  
Roan A. S. Vasdev ◽  
Stephen M. F. Jamieson ◽  
L. James Wright ◽  
...  
Keyword(s):  
Cell Lines ◽  
Molecular Structures ◽  
Ionization Mass ◽  
Antiproliferative Effects ◽  
X Ray ◽  
X Ray Crystallography ◽  
H Nmr ◽  
Drug Molecules ◽  
Guest Chemistry

Two new di(2,2′-bipyridine) ligands, 2,6-bis([2,2′-bipyridin]-5-ylethynyl)pyridine (L1) and bis(4-([2,2′-bipyridin]-5-ylethynyl)phenyl)methane (L2) were synthesized and used to generate two metallosupramolecular [Fe2(L)3](BF4)4 cylinders. The ligands and cylinders were characterized using elemental analysis, electrospray ionization mass spectrometry, UV-vis, 1H-, 13C and DOSY nuclear magnetic resonance (NMR) spectroscopies. The molecular structures of the [Fe2(L)3](BF4)4 cylinders were confirmed using X-ray crystallography. Both the [Fe2(L1)3](BF4)4 and [Fe2(L2)3](BF4)4 complexes crystallized as racemic (rac) mixtures of the ΔΔ (P) and ΛΛ (M) helicates. However, 1H NMR spectra showed that in solution the larger [Fe2(L2)3](BF4)4 was a mixture of the rac-ΔΔ/ΛΛ and meso-ΔΛ isomers. The host-guest chemistry of the helicates, which both feature a central cavity, was examined with several small drug molecules. However, none of the potential guests were found to bind within the helicates. In vitro cytotoxicity assays demonstrated that both helicates were active against four cancer cell lines. The smaller [Fe2(L1)3](BF4)4 system displayed low μM activity against the HCT116 (IC50 = 7.1 ± 0.5 μM) and NCI-H460 (IC50 = 4.9 ± 0.4 μM) cancer cells. While the antiproliferative effects against all the cell lines examined were less than the well-known anticancer drug cisplatin, their modes of action would be expected to be very different.

scholarly journals Synthesis, and Molecular Structure Investigations of a New s-Triazine Derivatives Incorporating Pyrazole/Piperidine/Aniline Moieties

Crystals ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1500
Author(s):  
Ihab Shawish ◽  
Saied M. Soliman ◽  
Matti Haukka ◽  
Ali Dalbahi ◽  
Assem Barakat ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Dft Calculations ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Molecular Structures ◽  
1H And 13C Nmr ◽  
X Ray ◽  
X Ray Crystallography ◽  
Triazine Derivatives ◽  
Structure Investigations

In this work, we synthesized two new s-triazine incorporates pyrazole/piperidine/aniline moieties. Molecular structure investigations in the light of X-ray crystallography combined with Hirshfeld and DFT calculations were presented. Intermolecular interactions controlling the molecular packing of 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-phenyl-6-(piperidin-1-yl)-1,3,5-triazin-2-amine; 5a and N-(4-bromophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine; 5b were analyzed using Hirshfeld calculations. The most dominant interactions are the H...H, N...H and H...C contacts in both compounds. The N...H and H...C interactions in 5a and the N...H, Br...H and H...H interactions in 5b are the most important. In addition, DFT calculations were used to compute the molecular structures of 5a and 5b; then, their electronic properties, as well as the 1H- and 13C-NMR spectra, were predicted. Both compounds are polar where 5a (1.018 Debye) has lower dipole moment than 5b (4.249 Debye). The NMR chemical shifts were calculated and very good correlations between the calculated and experimental data were obtained (R2 = 0.938–0.997).

Synthesis of [C5H5NH][Ph2Sn(μ2-SCH2COO)CI] with Good Biological Activity In Vitro Anti-Tumor

2013 ◽  
Vol 726-731 ◽  
pp. 222-224 ◽  
Author(s):  
Gui Yun Zhong
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Mercaptoacetic Acid ◽  
X Ray ◽  
X Ray Crystallography ◽  
Pyridinium Cation ◽  
H Nmr ◽  
Anti Tumor Activity ◽  
Cl Atom

Five-coordinated anionic tin (IV) complexes [C5H5NH][Ph2Sn (μ2-SCH2COO)C was synthesized by the reaction of mercaptoacetic acid with diphenyltin dichloride in the present of pyridine. The structure was characterized by elemental analysis, IR, 1H NMR. The crystal structure of [C5H5N[Ph2Sn (μ2-SCH2COO)C was determined by X-ray crystallography. The structure consists of an anion part, and a pyridinium cation part as a counterion. The tin atom has a distorted cis-tbp geometry with two carbon and one sulfur atoms occupying the equatorial positions and the o atom and Cl atom occupying the axial positions. We tested the activity of the product in vitro antitumor for A-549, HCT-8 and Bel-7402, results showed that the compound has a strong anti-tumor activity for A-549, HCT-8, IC50 values were 0.91 and 0.34 μg ml-1, respectively.

Synthesis, structural characterization and catalytic activity of chlororuthenium(II) complexes with substituted Schiff base/phosphine ancillary ligands

2020 ◽  
Vol 75 (9-10) ◽  
pp. 851-857
Author(s):  
Chong Chen ◽  
Fule Wu ◽  
Jiao Ji ◽  
Ai-Quan Jia ◽  
Qian-Feng Zhang
Keyword(s):  
Schiff Base ◽  
Catalytic Activity ◽  
Structural Characterization ◽  
Room Temperature ◽  
Molecular Structures ◽  
Cationic Complex ◽  
Neutral Complex ◽  
Ancillary Ligands ◽  
X Ray ◽  
X Ray Crystallography

AbstractTreatment of [(η6-p-cymene)RuCl2]2 with one equivalent of chlorodiphenylphosphine in tetrahydrofuran at reflux afforded a neutral complex [(η6-p-cymene)RuCl2(κ1-P-PPh2OH)] (1). Similarly, the reaction of [Ru(bpy)2Cl2·2H2O] (bpy = 2,2′-bipyridine) and chlorodiphenylphosphine in methanol gave a cationic complex [Ru(bpy)2Cl(κ1-P-PPh2OCH3)](PF6) (2), while treatment of [RuCl2(PPh3)3] with [2-(C5H4N)CH=N(CH2)2N(CH3)2] (L1) in tetrahydrofuran at room temperature afforded a ruthenium(II) complex [Ru(PPh3)Cl2(κ3-N,N,N-L1)] (3). Interaction of the chloro-bridged complex [Ru(CO)2Cl2]n with one equivalent of [Ph2P(o-C6H4)CH=N(CH2)2N(CH3)2] (L2) led to the isolation of [Ru(CO)Cl2(κ3-P,N,N-L2)] (4). The molecular structures of the ruthenium(II) complexes 1–4 have been determined by single-crystal X-ray crystallography. The properties of the ruthenium(II) complex 4 as a hydrogenation catalyst for acetophenone were also tested.

Synthesis, Characterisation and Structural Studies of [Zn(phen)3][Fe(CN)5(NO)]·2H2O·0.25MeOH and [(bipy)2(H2O)Zn(μ-NC)Fe(CN)4(NO)]·0.5H2O

2003 ◽  
Vol 58 (9) ◽  
pp. 916-921 ◽  
Author(s):  
Amitabha Datta ◽  
Samiran Mitra ◽  
Georgina Rosair
Keyword(s):  
Infrared Spectroscopy ◽  
Thermogravimetric Analysis ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Structural Studies ◽  
Crystal Lattices ◽  
X Ray ◽  
X Ray Crystallography ◽  
Distorted Octahedral ◽  
Solvent Molecules

Two new bimetallic complexes [Zn(phen)3][Fe(CN)5(NO)] · 2 H2O · 0.25 MeOH, (1) and [(bipy)2(H2O)Zn(μ-NC)Fe(CN)4(NO)] · 0.5 H2O, (2), have been isolated (where phen = 1,10-phenanthroline and bipy = bipyridyl) and characterised by X-ray crystallography [as the 2 H2O · 0.25 CH3OH solvate for (1) and hemihydrate for (2)] infrared spectroscopy and thermogravimetric analysis. Substitution of phenanthroline for bipyridyl resulted in a cyano-bridged bimetallic species rather than two discrete mononuclear metal complexes. The bond angles of Fe-N-O were shown to be practically linear for both 1 [179.2(7)°] and 2 [178.3(3)°], and the Zn atoms have distorted octahedral geometry. The solvent molecules in both crystal lattices take part in forming hydrogen-bonded networks.

A novel palladium (II) complex with a ferrocene-based ligand: Synthesis, X-ray crystallography and in vitro anticancer activity study

2021 ◽  
Vol 126 ◽  
pp. 108448
Author(s):  
Guoyuan Du ◽  
Zhonghui Zhang ◽  
Xiangyu Lu ◽  
Wentao Cai ◽  
Liji Wu ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
X Ray ◽  
X Ray Crystallography ◽  
Ligand Synthesis

Applications of Non-Dispersive X-Ray Fluorescence Techniques for in Vitro Studies

1973 ◽  
Vol 20 (1) ◽  
pp. 379-388 ◽  
Author(s):  
R. J. Baglan ◽  
A. B. Brill ◽  
J. A. Patton
Keyword(s):  
In Vitro Studies ◽  
X Ray ◽  
Fluorescence Techniques
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