N,N‐Diethyl‐2,6,6‐trimethyl‐4‐(3‐nitrophenyl)‐5‐oxo‐1,4,5,6,7,8‐hexahydroquinoline‐3‐carboxamide

The title compound, C₂₃H₂₉N₃O₄, has potential calcium modulatory properties. The conformation of the 1,4‐di­hydro­pyridine ring is unusual in that it is planar, instead of the usual shallow boat. The 3‐nitro­phenyl substituent is in the synperiplanar orientation with respect to the di­hydro­pyridine ring plane. The oxo­cyclo­hexene ring has a distorted envelope conformation, with the out‐of‐plane atom being disordered on opposite sides of the ring plane. The mol­ecules are linked into chains by intermolecular hydrogen bonds.     

A new Approach for the Voltammetric Sensing of the Phytoestrogen Genistein at a Non-modified Boron-doped Diamond Electrode

An effective electrochemical sensor was constructed using an unmodified boron-doped diamond electrode for determination of genistein by square-wave voltammetry. Cyclic voltammetric investigations of genistein with HClO₄ solution indicated that irreversible behavior, adsorption-controlled and well-defined two oxidation peaks at about +0.92 (P_A1) & +1.27 V (P_A2). pH, as well as supporting electrolytes, are important in genistein oxidations. Quantification analyses of genistein were conducted using its two oxidation peaks. Using optimized experiments as well as instrumental conditions, the current response with genistein was proportionately linear in the concentrations range of 0.1 to 50.0 μg mL⁻¹ (3.7×10⁻⁷−1.9×10⁻⁴ mol L⁻¹), by the detection limit of 0.023 μg mL⁻¹ (8.5×10⁻⁸ mol L⁻¹) for P_A1 and 0.028 μg mL⁻¹ (1.1×10⁻⁷ mol L⁻¹) for P_A2 in 0.1 mol L⁻¹ HClO₄ solution (in the open circuit condition at 30 s accumulation time). Ultimately, the developed method was effectively applied to detect genistein in model human urine samples by using its second oxidation peak (P_A2).     

Inhibitor design for 3-hydroxy-3-methyl-glutaryl-CoA reductase enzyme; molecular docking and determination of molecular and electronic properties of ligands by density functional theory method

Designing new inhibitors having less side effects is a need which also could reduce cholesterol levels. To fulfill this aim, we have carried out a molecular docking study toward 3-hydroxy-3-methyl-glutaryl-CoA (HMG-CoA) reductase. A set of designed structural derivatives of statin drugs, eight ligands which are used as HIV-1 integrase inhibitor candidates, a set of terpenoids, and ligands downloaded from Zinc15 database were docked to HMG-CoA reductase enzyme which contains atorvastatin in crystal structure. The analysis of docking studies revealed that statin derivative ligands are more appropriate for inhibition of HMG-CoA reductase. To define the contribution of the molecular properties to the binding of ligands to enzyme structure; the highest occupied molecular orbitals-lowest unoccupied molecular orbitals, hardness, electronegativity, and chemical potential properties of ligands have best score in their sets calculated by quantum mechanical tools.     

Acoustic Analysis Findings in Objective Laryngopharyngeal Reflux Patients

OBJECTIVE: The aim of this study was to identify the effects of objective laryngopharyngeal reflux (LPR) on the acoustic parameters of patients by comparing their voice samples with that of control subjects. STUDY DESIGN: Prospective study in two tertiary reference hospitals. METHODS: 48 consecutive patients with symptoms related to LPR and 64 control subjects were included in the study. Suspected LPR patients underwent a 24-hour ambulatory pH monitoring, and 25 (52%) of them were shown to have objective LPR. Acoustical evaluation results of objective LPR patients were compared with that of symptomatic LPR patients and control subjects. RESULTS: All frequency perturbation values obtained from objective and symptomatic LPR patients were higher than the control subjects (P<0.01). Mean fundamental frequency, amplitude perturbation measures, and noise-to-harmonics ratio were not significantly different between groups. CONCLUSION: LPR patients have significantly different frequency perturbation values than control subjects.     

Synthesis of room-temperature ionic liquids with the weakly coordinating [Al(ORF)4]- anion (RF=C(H)(CF3)2) and the determination of their principal physical properties

A large series of ionic liquids (ILs) based on the weakly coordinating alkoxyaluminate [Al(hfip)(4)](-) (hfip: hexafluoroisopropoxy) with classical as well as functionalized cations were prepared, and their principal physical properties determined. Melting points are between 0 ([C(4)MMIM][Al(hfip)(4)]) and 69 °C ([C(3)MPip][Al(hfip)(4)]); three qualify as room-temperature ILs (RTILs). Crystal structures for six ILs were determined; their structural parameters and anion-cation contacts are compared here with known ILs, with a special focus on their influence on physical properties. Moreover, the biodegradability of the compounds was investigated by using the closed-bottle and the manometric respirometry test. Temperature-dependent viscosities and conductivities were measured between 0 and 80 °C, and described by either the Vogel-Fulcher-Tammann (VFT) or the Arrhenius equations. Moreover, conductivities and viscosities were investigated in the context of the molecular volume, V(m). Physical property-V(m) correlations were carried out for various temperatures, and the temperature dependence of the molecular volume was analyzed by using crystal structure data and DFT calculations. The IL ionicity was investigated by Walden plots; according to this analysis, [Al(hfip)(4)](-) ILs may be classified as "very good to good ILs"; while [C(2)MIM][Al(hfip)(4)] is a better IL than [C(2)MIM][NTf(2)]. The dielectric constants of ten [Al(hfip)(4)](-) ILs were determined, and are unexpectedly high (ε(r)=11.5 to 16.8). This could be rationalized by considering additional calculated dipole moments of the structures frozen in the solid state by DFT. The determination of hydrogen gas solubility in [Al(hfip)(4)](-) RTILs by high-pressure NMR spectroscopy revealed very high hydrogen solubilities at 25 °C and 1 atm. These results indicate the significant potential of this class of ILs in manifold applications.     

Crystal structure and magnetic properties of dinuclear iron(III) complex with ONNO-donor ligand

A new dinuclear Fe(III) complex, [Fe(5-MeOL1)(OH)_0.86(CH₃O)_0.14]₂?2(CH₃OH), [H₂-5-MeOL1 = N,N′-bis(5-methoxy-2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine], 1 has been synthesized and characterized by single crystal structure analysis. The structure of 1 consists of two Fe(III) centers with one tetradentate schiff base ligand (N₂O₂) which are bridged by dihydroxo/dimethoxo groups to yield a Fe₂O₂ core. Complex 1 exhibits weak antiferromagnetic exchange interaction between Fe(III) ions with J = ?0.21 cm^–1.     

Methyl 4‐(2‐chloro‐5‐nitro­phenyl)‐2,7,7‐tri­methyl‐5‐oxo‐1,4,5,6,7,8‐hexa­hydro­quinoline‐3‐carboxyl­ate

The title compound, C₂₀H₂₁ClN₂O₅, has potential calcium modulatory properties. The 1,4‐di­hydro­pyridine ring has the usual shallow boat conformation. The 2‐chloro‐5‐nitro­phenyl ring is oriented such that the chloro substituent is in a synperiplanar orientation with respect to the 1,4‐di­hydro­pyridine ring plane, while the nitro substituent sits over the 1,4‐di­hydro­pyridine ring. The cyclo­hexenone ring has a conformation that is approximately half‐way between that of an envelope and that of a half‐chair. The mol­ecules are linked into chains by intermolecular N—H⋯O hydrogen bonds.     

()‐9‐(2‐Bromophenyl)‐7,7‐dimethyl‐1,3,4,5,6,7,8,9‐octahydrofuro[3,4‐b]quinoline‐1,8‐dione

The title compound, C₁₉H₁₈BrNO₃, has potential calcium modulatory properties. The 1,4‐di­hydro­pyridine ring has a very shallow boat conformation and is one of the most planar examples of this moiety. The 2‐bromo­phenyl substituent is in the axial synperiplanar orientation. The quinoline ring has a half‐chair conformation, with the unusual arrangement of the out‐of‐plane atom being on the opposite side of the ring plane to the bromo­phenyl substituent. The mol­ecules are linked into chains by intermolecular hydrogen bonds.