Crystal structure of 4,4-dimethyl-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole, C6H9F3N2

C6H9F3N2, monoclinic, P21/n (no. 14), a = 10.6224(9) Å, b = 11.8639(9) Å, c = 13.3139(11) Å, β = 105.903(3)°, V = 1613.6(2) Å3, Z = 8, Rgt(F) = 0.0618, wRref(F2) = 0.1629, T = 102(2) K [1–3]

The Eye on Mitochondrial Disorders.

Ophthalmologic manifestations of mitochondrial disorders are frequently neglected or overlooked because they are often not regarded as part of the phenotype. This review aims at summarizing and discussing the etiology, pathogenesis, diagnosis, and treatment of ophthalmologic manifestations of mitochondrial disorders. Review of publications about ophthalmologic involvement in mitochondrial disorders by search of Medline applying appropriate search terms. The eye is frequently affected by syndromic as well as nonsyndromic mitochondrial disorders. Primary and secondary ophthalmologic manifestations can be differentiated. The most frequent ophthalmologic manifestations of mitochondrial disorders include ptosis, progressive external ophthalmoplegia, optic atrophy, retinopathy, and cataract. More rarely occurring are nystagmus and abnormalities of the cornea, ciliary body, intraocular pressure, the choroidea, or the brain secondarily affecting the eyes. It is important to recognize and diagnose ophthalmologic manifestations of mitochondrial disorders as early as possible because most are accessible to symptomatic treatment with partial or complete short-term or long-term beneficial effect. Ophthalmologic manifestations of mitochondrial disorders need to be appropriately diagnosed to initiate the most effective management and guarantee optimal outcome

In vitro assessments of cytotoxic and cytostatic effect of two [Cu(dien)(N-N)]Br2 complexes on L6, HCT, PC3 and HepG2 cancer cells

Two new Cu(II) complexes of type [Cu(dien)(N-N)] Br2 (dien is diethlylenetriamine, C1 complex with N-N = diethlylenetriamine and C2 complex with N-N = propyl-1,3-diamine) were made valuable  and in vitro screened for both cytostatic and cytotoxic activities against four cell lines: colon cancer (HCT), liver cancer (HepG2), prostate cancer (PC3) and as control cell (L6) human muscle cell was used via MTT test. The results reflected these complexes as a promising activity antiprolifrative agent against the used cell lines indicating that C1 and C2 complexes have a high anticancer activity at non-toxic concentrations

Thermodynamic properties of 2,5-bis(4-dimethylaminophenyl)-1,3,4-oxadiazole as corrosion inhibitor of carbon steel in hydrochloric acid pickling environment

The corrosion inhibition of carbon steel in 1 M HCl by 2,5-bis(4-dimethylaminophenyl)-1,3,4-oxadiazole (DAPO) was investigated using weight loss method in the temperature range of 303–333 K. It was found that the inhibition efficiency increases with an increase in DAPO concentration but decreases with an increase in temperature. It has been determined that the adsorption for the studied inhibitor on carbon steel complies with the Langmuir adsorption isotherm at all studied temperatures. Both kinetic parameters (activation energy, pre-exponential factor, enthalpy of activation and entropy of activation) and thermodynamics of adsorption (enthalpy of adsorption, entropy of adsorption and Gibbs free energy) were calculated and discussed

Synthesis, NMR, DFT, GRD, MEP, FMO’s analysis and comparison of E and Z-isomer of N'-((4-bromothiophen-2-yl)methylene)naphthalene-2-sulfonohydrazide

A novel Schiff base N'-((4-bromothiophen-2-yl) methylene) naphthalene-2-sulfonohydrazide ligand was prepared by condensation of equivalents amount of naphthalene -2-sulfonylhydrazide with 4-bromo-2-thiophenecarboxaldehyde. The newly synthesized ligand was isolated in excellent yield. CHN-EA, UV-Vis., GC/MS, FT-IR, 1H and 13C NMR were used to determine the structure of the desired ligand. Density functional theory DFT B3LYP/6-311G(d,p) was performed to optimize the E and Z- structural isomerization process. Several quantum calculation parameters like optimized bond length, angle ant torsional angels in addition to HOMO/LUMO, GRD, and MEP map, for both E and Z isomers have been calculated and compared under the same level of theory

Brain Peroxisomes

Peroxisomes are essential organelles in higher eukaryotes as they play a major role in numerous metabolic pathways and redox homeostasis. Some peroxisomal abnormalities, which are often not compatible with life or normal development, were identified in severe demyelinating and neurodegenerative brain diseases. The metabolic roles of peroxisomes, especially in the brain, are described and human brain peroxisomal disorders resulting from a peroxisome biogenesis or a single peroxisomal enzyme defect are listed. The brain abnormalities encountered in these disorders (demyelination, oxidative stress, inflammation, cell death, neuronal migration, differentiation) are described and their pathogenesis are discussed. Finally, the contribution of peroxisomal dysfunctions to the alterations of brain functions during aging and to the development of Alzheimer's disease is considered

Synthesis, XRD, DFT-optimization, MEP and Hirshfeld surface analysis of di-μ-Chloro-bis[chloro(1,10-phenanthroline)Cd(II) dimer

Cadmium(II) dimer complex of type  [Cd2(phen)2Cl4] was made available in a high yield, the structure of the dimer was solved by XRD then optimized via density functional theory (DFT) and  Hirschfield computed methods. The structure parameters like: angles and bonds lengths were compared to their DFT-relatives, Hirschfield surface analysis (HAS), molecular electrostatic potential (MEP) and Mulliken charge populations were also matched to the XRD-packing collected result. The dimer was crystallized in the Triclinic/P-1 system with Z = 4. The two Cd(II) centers in the dimer found to be with a distorted square-pyramidal geometry. Crystallographic data for desired dimer was deposited to the Cambridge Crystallographic Center under CCDC No. 1911235

Synthesis, characterization, E/Z-isomerization, DFT, optical and 1BNA docking of new Schiff base derived from naphthalene-2-sulfonohydrazide

The novel N'-((1H-indol-2-yl)methylene)naphthalene-2-sulfono-hydrazide Schiff base (S.B.) ligand was produced via condensation of 1H-indole-2-carbaldehyde with naphthalene-2-sulfonylhydrazide in a high yield. S.B. was then examined using several physicochemical techniques, and the steric structure was consequently confirmed. The highest B3LYB/DFT level theory was used to optimize the 3D E/Z-isomers structure. The stereoisomers computation demonstrated slightly stable E isomers outperformed by Z-one. The ligand displayed decent photosynthetic mid-bandgap semiconductors optical activate range material, and both the E and Z isomers bound to 1BNA DNA recorded many interactions

Theoretical and experimental evaluation of the inhibiting power of 4-amino,5-phenyl-1,2,4-triazole,3-thione against corrosion copper in a neutral chloride environment

In this study, we first developed the synthesis of 4-amino-5-phenyl-1,2,4-triazole-3-thione (APTS) and then its identification based on 1H and 13C NMR spectral data.  The product's ability to prevent copper corrosion in a 3% NaCl solution was then evaluated. This work was carried out by stationary and transient electrochemical techniques, supplemented by a theoretical study. The results obtained showed that the APTS provides good protection of copper in the corrosive environment by the formation of a protective layer adsorbed on the metal surface. The inhibitory efficiency achieved is around 98% for a concentration of 10-3M in inhibitor justifying its protective effect. The theoretical study of the interaction of APTS with metallic copper shows that this inhibitor adsorbs on the metallic surface by forming chemical bonds between the metal and the inhibitor. This confirms the experimental result