PM3 and DFT (B3LYP) with a 6-311++G (2d, 2p) level of theoretical quantum mechanical calculations were employed to give investigation into the inhibition efficiency of the two new N-phenyl-ethylidene-5-bromo isatin derivatives which are N-phenyl-ethylidene-5-bromo-3[(imine aceto) urea]-2-oxo indole (NPEO) and N-phenyl-ethyeidine-5-bromo-3[(imine aceto) thiourea]-2-oxo indole (NPES). The calculated physical properties and quantum chemical parameters correlated to the inhibition efficiency all are studied and discussed at the equilibrium geometry in a vacuum, dimethyl sulfoxide and aqueous at their correct symmetry.
Objective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII),
... Show MoreA sensitivity-turbidimetric method at (0-180o) was used for detn. of mebeverine in drugs by two solar cell and six source with C.F.I.A.. The method was based on the formation of ion pair for the pinkish banana color precipitate by the reaction of Mebeverine hydrochloride with Phosphotungstic acid. Turbidity was measured via the reflection of incident light that collides on the surface particles of precipitated at 0-180o. All variables were optimized. The linearity ranged of Mebeverine hydrochloride was 0.05-12.5mmol.L-1, the L.D. (S/N= 3)(3SB) was 521.92 ng/sample depending on dilution for the minimum concentration , with correlation coefficient r = 0.9966while was R.S.D%
... Show MoreIn the present investigation, new polymers of Poly [ N - acryl - N - sulfonic acid - N\ yL - 2 - substitute - 4 - oxo - thiazolidine ] Maleic and Succinic diimide were synthesized by seven steps; first step includes esterification of different cyclic anhydride, using one mole of absolute methanol in the presence few drops of conc. H2SO4, yielded mono group ester [I] , which was reaction with thionyl chloride to give ester acid chloride [II] .Then reacted with sulfanilic acid to product compound [III] , which was condensation with hydrazine hydrate to give acid hydrazide [IV] . The new different Schiff bases [V-VIII] were synthesized by reaction of acid hydraizide with different (aliphatic and aromatic) aldehyedes and ketones in the prese
... Show MoreIn this paper, we introduce new definitions of the - spaces namely the - spaces Here, and are natural numbers that are not necessarily equal, such that . The space refers to the n-dimensional Euclidean space, refers to the quaternions set and refers to the N-dimensional quaternionic space. Furthermore, we establish and prove some properties of their elements. These elements are quaternion-valued N-vector functions defined on , and the spaces have never been introduced in this way before.
A new ligand (H4L) and its complexes with ( ZnII, CdII and HgII) were prepared. This ligand was prepared in two steps. In the first step a solution of terephthaldehyde in methanol was reacted under reflux with 1,2-phenylenediamine to give an precursor compound which reacted in the second step with 2,4-dihydroxybenzaldehyde to give the ligand. The complexes were then synthesized by direct reaction of the corresponding metal chloride with the ligand. The ligand and complexes were characterized by spectroscopic methods FT-IR, UV-Vis, 1 HNMR, and atomic absorption, chloride content, HPLC, mole-ratio determination. in addition to conductivity measurement. The data of these measurements suggest a distorted tetrahedral geometry for ZnII, C
... Show MoreA new ligand (H4L) and its complexes with ( ZnII, CdII and HgII) were prepared. This ligand was prepared in two steps. In the first step a solution of terephthaldehyde in methanol was reacted under reflux with 1,2-phenylenediamine to give an precursor compound which reacted in the second step with 2,4-dihydroxybenzaldehyde to give the ligand. The complexes were then synthesized by direct reaction of the corresponding metal chloride with the ligand. The ligand and complexes were characterized by spectroscopic methods FT-IR, UV-Vis, 1HNMR, and atomic absorption, chloride content, HPLC, mole-ratio determination. in addition to conductivity measurement. The data of these measurements suggest a distorted tetrahedral g
... Show MoreA new Schiffbase derivative ligands [H4L1] and [H2L2] have been produced by condensed ophathaldehyde with ethylene diamine and [N1, N1'E, N1, N1'E)-N1, N1'-(1, 2-phenylenebis (methan-1-yl- 1ylidene)) diethane-1, 2-diamine] with 2-benzoyl benzoic acid. Schiffbase ligands have been separated and categorized by 1H, 13 C-NMR, (CHN) elemental analysis, UV-visible, mass spectroscopy and FTIR methods. Ten new coordination complexes were prepared and structurally diagnosed: [M(L1)Cl2] and [M2(L2)Cl2] where M(II) = Mn (II), Co(II), Ni(II), Cu(II) and Hg(II). The complexes have been typified by FTIR, UV-visble atomic absorption, molar conductance elemental analysis, and magnetic susceptibility. The details of the ligand (H4L1) compounds are getting a
... Show MoreThe development of economic and environmentally friendly extractants to recover cobalt metal is required due to the increasing demand for this metal. In this study, solvent extraction of Co(II) from aqueous solution using a mixture of N,N0-carbonyl difatty amides (CDFAs) synthesised from palm oil as the extractant was carried out. The effects of various parameters such as acid, contact time, extractant concentration, metal ion concentration and stripping agent and the separation of Co(II) from other metal ions such as Fe(II), Ni(II), Zn(III) and Cd(II) were investigated. It was found that the extraction of Co(II) into the organic phase involved the formation of 1:1 complexes. Co(II) was successfully separated from commonly associated metal
... Show MoreSome physical properties enthalpy (?H), entropy (?s), free energy (?G),capacities(?cp?) and Pka values) for valine in dimethyl foramideover the temperature range 293.15-318.15K, were determined by direct conductance measurements. The acid dissociation at six temperature was examined at solvent composition x2) involving 0.141 of dimethyl foramide . As results, calculated values have been used to determine the dissociation constant and the associated thermodynamic function for the valine in the solvent mixture over temperatures in the range 293.15-318.15 k. The Pka1, and Pka2 were increased with increasing temperature.