Chemical Profiles and Pharmacological Properties with in Silico Studies on Elatostema papillosum Wedd

The current study attempted, for the first time, to qualitatively and quantitatively determine the phytochemical components of Elatostema papillosum methanol extract and their biological activities. The present study represents an effort to correlate our previously reported biological activities with a computational study, including molecular docking, and ADME/T (absorption, distribution, metabolism, and excretion/toxicity) analyses, to identify the phytochemicals that are potentially responsible for the antioxidant, antidepressant, anxiolytic, analgesic, and anti-inflammatory activities of this plant. In the gas chromatography-mass spectroscopy analysis, a total of 24 compounds were identified, seven of which were documented as being bioactive based on their binding affinities. These seven were subjected to molecular docking studies that were correlated with the pharmacological outcomes. Additionally, the ADME/T properties of these compounds were evaluated to determine their drug-like properties and toxicity levels. The seven selected, isolated compounds displayed favorable binding affinities to potassium channels, human serotonin receptor, cyclooxygenase-1 (COX-1), COX-2, nuclear factor (NF)-κB, and human peroxiredoxin 5 receptor proteins. Phytol acetate, and terpene compounds identified in E. papillosum displayed strong predictive binding affinities towards the human serotonin receptor. Furthermore, 3-trifluoroacetoxypentadecane showed a significant binding affinity for the KcsA potassium channel. Eicosanal showed the highest predicted binding affinity towards the human peroxiredoxin 5 receptor. All of these findings support the observed in vivo antidepressant and anxiolytic effects and the in vitro antioxidant effects observed for this extract. The identified compounds from E. papillosum showed the lowest binding affinities towards COX-1, COX-2, and NF-κB receptors, which indicated the inconsequential impacts of this extract against the activities of these three proteins. Overall, E. papillosum appears to be bioactive and could represent a potential source for the development of alternative medicines; however, further analytical experiments remain necessary.     

New copper(II) complexes produced by the template reaction of acetoacetic-2-pyridylamide and amino-aliphatic alcohols

The template condensation of acetoacetic-2-pyridylamide with amino aliphatic alcohols such as 2-aminoethanol (HL1) and 3-amino propanol (HL2) in the presence of copper(II) ions gave octahedral complexes, which have been characterized by elemental analyses, u.v.-vis. and i.r. spectra, conductivity, d.t.a, magnetic and e.s.r. measurements. The molar conductance in DMF indicate that the complexes are non-ionic in character. The e.s.r. spectra of solid complexes (2) and (5) at room temperature indicate axial type symmetry (dx2-y2) with covalent bond character.     

Computation of the eigenvalues of Sturm-Liouville problems with parameter dependent boundary conditions using the regularized sampling method

The purpose in this paper is to compute the eigenvalues of Sturm-Liouville problems with quite general separated boundary conditions nonlinear in the eigenvalue parameter using the regularized sampling method, an improvement on the method based on Shannon sampling theory, which does not involve any multiple integration and provides higher order estimates of the eigenvalues at a very low cost. A few examples shall be presented to illustrate the power of the method and a comparison made with the the exact eigenvalues obtained as squares of the zeros of the exact characteristic functions.

     

Kinetics of chlorine isotope exchange reaction between sodium chloride-36 and triphenyltin chloride in mixed solvents

Isotope exchange reaction between NaCl-36 and triphenyltin chloride in dioxane-water (8020% w/w) and ethanol-water (9010% w/w) mixed solvents has been studied at 25, 35 and 50 °C. The exchange reaction was found to proceed via a bimolecular S_N2, limiting mechanism with reaction rates depending on the solvent used. Inhibition of the exchange in ethanol-water is probably due to solvation of chloride ion through hydrogen bond formation. The rate laws for the exchange reactions are: R_e=3.24×10⁹ e^–65550/RT [Rh₃SnCl] [NaCl] in dioxanewater and R_e=6.61×10⁸ e^–69600/RT [Ph₃SnCl] [NaCl] in ethanol-water, where is the degree of dissociation of NaCl and R_e is the rate of exchange in mol l^–1 s^–1. The activation parameters H^*, S^* and G^* are reported.     

Luminescence kinetic and association equilibria of lanthanide ions in aqueous solutions. II. Determination of the formation constant of Tb acetato complex by means of luminescence lifetime measurement

The association constant K of mono-acetato complex of Tb³⁺ has been determined at normal p and T conditions by measurement of its luminescence lifetime in aqueous solution containing increasing concentrations of acetate. Two experimental arrangements used for the measurement are described.     

Spectrophotometric determination of hydrazines withperi-naphthindan-2,3,4-trione hydrate

Summary A new micromethod for spectrophotometric determination of hydrazine compounds is described. It is based on a reaction withperi-naphthindan-2,3,4-trione hydrate at pH 2.5 to give a red precipitate of dihydroxy-peri-naphthindenone which is dissolved in methanol and measured at 460 nm. The results obtained show an average recovery of 99.8 %, the precision being ± 1 %.

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Zusammenfassung Eine neue Mikromethode zur spektrophotometrischen Bestimmung von Hydrazinverbindungen wurde beschrieben. Sie beruht auf der Reaktion mit peri-Naphthindan-2,3,4-trion-hydrat bei pH 2,5, wobei ein roter Niederschlag von Dihydroxy-peri-naphthindenon entsteht, der in Methanol gelöst und bei 460 nm gemessen wird. 99,8% Substanz werden wiedergefunden, die Genauigkeit beträgt ±1%.

     

Atomic absorption spectrometric and potentiometric microdetermination of the nitro and nitroso groups in organic compounds

New simple, rapid, accurate, and selective methods are described for microdetermination of the nitro and nitroso groups in organic compounds. These are based on reduction with cadmium metal and 0.05 M HCl whereby 6 and 4 equivalents of the cadmium ions are released per nitro and nitroso groups, respectively. The cadmium ions are measured by atomic absorption spectrometry at 228.8 nm, potentiometrically by titration with EDTA using the cadmium ion selective electrode, and visually by EDTA titration using Eriochrome Black T indicator. Results with an average recovery of 98% and a mean standard deviation of 1.3% are obtainable and no interferences are caused by many nitrogen, oxygen, and sulfur functional groups.     

Selective kinetic determination of pyridoxal-5'-phosphate with an ammonia gas-sensing electrode

The coenzyme pyridoxal-5'-phosphate (PLP) is deiermined by in situ measurement of the rate of ammonia production using a potentiometric gas-sensing membrane electrode. It is shown that the initial rate of ammonia liberation from L-tryptophan by action of tryptophanase apoenzyme and the coenzyme can be linearly related to PLP levels in the nanogram range with minimal interference from related compounds. Calibration data for the 1 × 10^-7–2.5 × 10^-6 M range for PLP yielded a least-squares equation of rate (mV min^-1) = (0.64 ± 0.01) C — 0.01 ± 0.02 with a standard error of 0.02 mV min^-1, where concentration, C, is expressed in units of 10^-7 mol l^-1.     

Probing the intrinsic electronic structure of the cubane [4Fe-4S] cluster: nature's favorite cluster for electron transfer and storage

The cubane [4Fe-4S] is the most common multinuclear metal center in nature for electron transfer and storage. Using electrospray, we produced a series of gaseous doubly charged cubane-type complexes, [Fe4S4L4]2- (L = -SC2H5, -SH, -Cl, -Br, -I) and the Se-analogues [Fe4Se4L4]2- (L = -SC2H5, -Cl), and probed their electronic structures with photoelectron spectroscopy and density functional calculations. The photoelectron spectral features are similar among all the seven species investigated, revealing a weak threshold feature due to the minority spins on the Fe centers and confirming the low-spin two-layer model for the [4Fe-4S](2+) core and its "inverted level scheme". The measured adiabatic detachment energies, which are sensitive to the terminal ligand substitution, provide the intrinsic oxidation potentials of the [Fe4S4L4]2- complexes. The calculations revealed a simple correlation between the electron donor property of the terminal thiolate as well as the bridging sulfide with the variation of the intrinsic redox potentials. Our data provide intrinsic electronic structure information of the [4Fe-4S] cluster and the molecular basis for understanding the protein and solvent effects on the redox properties of the [4Fe-4S] active sites.