Evaluation of the antioxidant activity of potatoes by radical scavenging activity Using O•2− and DPPH

This work aimed to evaluate the antioxidant capacity (AC), total phenolic (TPC) andflavonoids content (TFC) of the ethanolic extracts four vraities of Solanum  tuberosum L (potato), TPC of whole roots shows values ranged from 19.21 to 08.88 mg AG/g of extract and TFC varied from 25.03 to 10.91 mg rutin/g of extract. However, this phytochemical content of sample extracts had an effect on the AC, measured with scavenging radical activity using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and superoxide anion radicals (O•2−). The IC50 values measured using superoxide anion radical (O• 2−) and DPPH ranged from 1.03 to 1.81mg/ml and from 1.21 to 3.86 mg/ml respectively. Free binding energies and binding constants of ethanolic extracts contents and O•2 − were also determinated.Keywords: antioxidant; flavonoids; phenolic; potatoes; DPPH; Cyclic voltametry; superoxide anion radical

Estimating octanol/water partition coefficient for selected ferrocene derivatives using XlogPv2.0 approach

Octanol/water partition coefficients P of several substituted ferrocene were calculated on the basis of the adaptation of the existing XlogPv2.0 approach. The predicted of calculated partition coefficients values of logP for selected ferrocene derivatives was compared with known experimental values taken from literature.The shown Results confirmed that the calculated partition coefficients were in good accord with experimental values. The average of absolute  error  is  0.12, and the  obtained  correlation  coefficient value RI for  the  linear dependencies between experimental and calculated partitions coefficients is 0.977.Keywords:  Experimental logP,  theoretical partition coefficient, ferrocene derivatives,lipophilicity, QSA

Synthèse et propriétés électrochimiques de 1-hydroxyéthylferrocène et de métanitrophénylferrocène

Le 1-hydroxyéthylferrocène, a été synthétisée par la réduction de Fc-CO-CH3 approprié, avec LiAlH4, et de la reduction de l’acétylferrocène. L'étude électrochimique d’alcool et de métanitrophénylferrocène ont été étudiée par la voltammétrie cyclique dans deux milieux différents (milieu organique aprotique et mixte eau/éthanol : 1/4) avec KClO4 et H2SO4 comme électrolyte avec une électrode de carbone vitreux (CV) de diamètre 3 mm. L’utilisation du diméthylformamide (DMF) a permis de constater que notre composé s’oxyde difficilement avec une intensité de courant plus élevée qu’en milieux mixte. Tandis que les potentielle et les intensités d’oxydoréduction de métanitrophénylferrocène sont plus élevés que ceux de l’alcool. Cette étude nous a montré un processus électrochimiquement réversible avec un potentiel formel de réduction (Eo contre Fc/Fc+).Mots-clés : acétylferrocène, métanitrophénylferrocène, éthanol, acide sulfurique, voltammétrie cycliqueSynthesis and electrochemical properties of 1-hydroxyéthylferrocène and métanitrophénylferrocène1-hydroxyethylferrocene, was synthesized by reduction of the Fc-CO-CH3 appropriate, with LiAlH4, and the reduction of Acetylferrocene. The electrochemical study of alcohol and metanitrophenylferrocene were studied by cyclic voltammetry in two different media (aprotic organic medium and mixed water / ethanol: 1/4) with KClO4 and H2SO4 as electrolyte with a glassy carbon electrode (CV) 3 mm diameter. The use of dimethylformamide (DMF) showed that our compound is oxidized easily with a current higher than in mixed environments. While the potential and redox intensities of metanitrophenylferrocene are higher than those of alcohol. This study showed an electrochemically reversible process with a formal reduction potential (Eo against Fc / Fc+).Keywords : acetylferrocene, metanitrophenylferrocene, ethanol, sulfuric acid, cyclic voltammetry

Synthesis, crystal structures, hydrogen bonding graph-sets and theoretical studies of nickel (+II) co-ordinations with pyridine-2,6-dicarboxamide oxime

The pyridine-2,6-dicarboxamide oxime, C7H9N5O2, was Synthesis and  characterises with 1H NMR and FTIR spectroscopy . The reaction of this ligand with nickel (II) perchlorate yielded green crystals of formula  [Ni(C<sub>7</sub>H<sub>9</sub>N<sub>5</sub>O<sub>2</sub>)<sub>2</sub>]<sup>2+</sup>,2[ClO<sub>4</sub>]-, which crystallized in the monoclinic space group C2/c with a = 14.915(2), b = 0.895(2), c = 8.205(1) Å, β = 114.69(1), and Z = 4. The complex consists of discrete cations (+II) and one perchlorate anion, the  cations existing in a slightly distorted octahedral  complex with bonding through the heterocyclic and oxime nitrogen atoms. The structure is held together through N-H…O, O-H…O and C-H...O hydrogen bonds occurring  between the coordinated oxime  molecules and the perchlorate counter-ion. Computational investigations of nickel(II) complex are done by using M062X method with 6-31+G(d)(LANL2DZ) basis set in vacuo.Keywords: Oxime complexe; Crystal structure; Hydrogen-bonding graph-set; DFT; M062X method; 6-31+G(d)(LANL2DZ) basis

Synthesis, quantum chemical computations and x-ray crystallographic studies of a new complex based of manganese (+II)

The ligand oxime, C7H9N5O2, was Synthesis and characterises with different characterization methods such as 1H NMR and FTIR spectroscopy. The complexation of this ligand with manganese (II) perchlorate yielded pink crystals of formula [Mn (C7H9N5O2)2]2+, 2[ClO4]-, which crystallized in the monoclinic space group P21/n with a = 12.824(3), b=13.799(2), c=15.441(4)Å, β = 100.17(2), and Z = 4. The complex consists of cations (+II) and two perchlorate anions, the cations part existing in a slightly distorted octahedral complex. Computational investigations of manganese (II) complex are done by using the DFTmethod with B3LYP functional in conjunction with the 6-31G(d,p) and lanl2dz basis sets in the gas phase imposing the C1 and C2v symmetries.Keywords: Manganese complex; Crystal structure; DFT method; B3LYP functional; 6-31G(d,p) and (LANL2DZ) basi

Molecular docking studies for the identifications of novel antimicrobial compounds targeting of staphylococcus aureus

This work  include several advanced molecular docking tools to study the interactions of our newly synthesized 1,3,4-thiadiazole  derivatives in the active site of penicillin binding protein and DNA gyrase against Staphylococcus aureus, the enzymes targeted for antimicrobial agents. Results such as MolDock scores, binding energies, residue binding distances, etc. were identified and discussed in this present research. The molecules with best docking results were selected in order to calculate drug likeness and bioavailability using Molinspiration software. All the compounds obey Lipinski’s rule and its extension and showed drug likeness. The pharmacokinetic parameters study was done using the AdmetSAR to display ADME and toxicity properties of these antimicrobial

Investigation of diffusion of ferrocene and ferricenium in aqueous and organic medium using voltammetry techniques

ABSTRACT The electrochemical behavior and diffusion of ferrocene and ferricenium in aqueous and organic medium was investigated by voltammetry on a platinum electrode. Both the ferrocene molecules and the ferricenium cations still show redox activity in both aqueous solution containing sulfuric acid and in dichloromethane solution containing tetrabutylammonium tetrafluoroborate. The results indicated that redox reactions of ferrocene/ ferricenium couple were a reversible process of diffusion-controlled single electron transfer in both studied solutions. The anodic and the cathodic peak potentials, as well as the corresponding anodic and cathodic peak currents, were obtained at different scan rates (0.05, 0.10, 0.30, 0.50 V.s -1 ). The diffusion coefficients have been calculated using the Randles-Sevcik equation; calculations show that the diffusion coefficients of ferrocene and ferricenium in aqueous solutions are smaller than those in organic solution

Experimental partition determination of octanol-water coefficients of ferrocene derivatives using square wave voltammetry techniques

An electrochemical method based on square wave voltammetry was developed for the measurement of octanol-water partition coefficient, LogP, for ten ferrocene derivatives. Measured LogP values ranged over two orders of magnitude, between 2.18 for 1- ferrocenylethanol and 4.38 for ferrocenyl-2-nitrophenyl. The measured LogP values  were compared with those obtained by  theoretical calculations developed on the basis of the adaptation of the Rekker method. The correlation coefficient of 0.992 for the comparison of experimental LogP values with those obtained by theoretical calculations indicates an excellent agreement.Keywords: Partition coefficients, log P, ferrocene derivatives, square wave voltammetry