Eight different Dichloro(bis{2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) compounds, 2–9, have been synthesised and characterised, where group R=CH3 (L2), OCH3 (L3), COOH (L4), F (L5), Cl (L6), CN (L7), H (L8) and CF3 (L9). The single crystal X-ray structure was determined for the L3 which was complemented with Density Functional Theory calculations for all complexes. The structure exhibits a distorted octahedral geometry, with the two triazole ligands coordinated to the iron centre positioned in the equatorial plane and the two chloro atoms in the axial positions. The values of the FeII/III redox couple, observed at ca. −0.3 V versus Fc/ Fc+ for complexes 2–9, varied over a very small potential range of 0.05 V. The observation that the different R substituents have virtually no effect on the values of the FeII/III redox couple for all eight complexes 2–9, is explained by the character of the highest molecular orbitals of complexes 2–9, which do not show any communication of electron density between the various ligands and the metal Fe. However, the HOMOs of the free ligands L2 – L9, display extended π-character over the entire ligand, explaining the sensitivity of the 1H NMR C–H-triazole peak, which is dependent on the electron donating/withdrawing power of the R substituent attached to the 2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl]pyridine ligands.
Three azo compounds were synthesized in two different methods, and characterized by FT-IR, HNMR andVis) spectra, melting points were determined. The inhibitory effects of prepared compounds on the activity of human serum cholinesterase have been studied in vitro. Different concentrations of study the type of inhibition. The results form line weaver-Burk plot indicated that the inhibitor type was noncompetitive with a range (33.12-78.99%).
Some new cyclic imides are prepared by the reaction of ampicillin drug with different cyclic anhydrides as a first step to form amic acids for ampicillin drug. The second step includes the reaction of prepared amic acids with acetic anhydride and anhydrous sodium acetate with heating in THF as a solvent to give cyclic imide compounds. These compounds are identified by melting points, FT-IR, 1H-NMR, and biological activity
ABSTRACT. 4-Sulfosalicylic acid (SSA) was used as a ligand to prepare new triphenyltin and dimethyl-tin complexes by condensation with the corresponding organotin chloride salts. The complexes were identified by different techniques, such as infrared spectra (tin and proton), magnetic resonance, and elemental analyses. The 119Sn-NMR was studied to determine the prepared complexes' geometrical shape. Two methods examined the antioxidant activity of (SSA) and prepared complexes; Free radical scavenging activity (DPPH) and CUPRRAC methods. Tri and di-tin complexes gave high percentage inhibition than ligands with both methods due to tin moiety; the triphenyltin carboxylate complex was the best compared with the others. Also, antibacter
... Show MoreDipeptidyl peptidase-4 DPP-4 inhibition has remained one of the most established ways in treating type 2 diabetes mellitus. Therefore, the development of improved DPP-4 inhibiters is consideredan essential strategy in the design of antidiabetic drugs. In the present study, a structure-based virtual approach was considered to design and evaluate new sitagliptin analogues with improved binding stability and pharmacokinetic properties. A virtual library consisting of 15,034 different compounds was created and then screened using a hierarchical Glide docking protocol (HTVS, SP, and XP). Using integrated computational analyses, the top ranked compounds were further assessed. Based on ADMET predictions, MM-GBSA binding free energy
... Show MoreBackground: Isoxazoles are an important class of five-membered unsaturated heterocyclic compounds. They show several applications in diverse areas such as pharmaceuticals, agrochemistry and industry. Isoxazoles are also found in natural sources showing insecticidal, plant growth regulation and pigment functions. Current study was conducted for synthesis of twenty five new Isoxazole derivatives and to evaluate the in vitro antibacterial activities of these derivatives. Methods: Benzaldoxime and their substituted [I] ae were prepared via addition-elimination reactions between aromatic aldehyde and hydroxylamine hydrochloride. In a second step, para-or meta-substituted benzaldoximes [I] ae were reacted with N-chlorosucceinimide in DMF to yield
... Show More4-amino-3-(4-(((4-hydroxy-3,5dimethoxybenzyl)oxy)methyl)phenyl)-1,2,4-triazole-5-thione was synthesized by to method the first one from melt reaction of 4-(((4-hydroxy-3,5-dimethoxybenzyl)oxy)methyl)benzoic acid with Thiocarbonyldihydrazide, the second method from convert the corresponded acid hydrazide to potassium 2-(4-(((4-hydroxy-3,5-dimethoxybenzyl)oxy)methyl)benzoyl)hydrazinecarbodithioate salt then react with hydrazine hydrate. Newly Schiff base (7a-7f) were synthesized from reaction the 4-amino-1,2,4-triazol with substituted hydroxybenzaldehyde. The resulting compounds were characterized by IR, 1H-NMR, 13C-NMR, and HRMS data. 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assays were used to scree
... Show MoreNewly series of 6,6’-((2-(Aryl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(2-methoxy phenol) (3a-i) were synthesized from cyclization of 6,6’-((propane-1,3-diylbis (azanediyl)) bis(methylene)) bis(2-methoxyphenol) with several aryl aldehyde in the presence of acetic acid. The newly compounds characterized from their IR, NMR and EIMs spectra. The antioxidant capacity of these compounds screened by utilizing DPPH and FRAP assays. Compounds 3g and 3i exhibited significant antioxidant capability in both assays. Docking study for these compounds as a potential inhibitors of gyrase enzyme were carried out. Compound 3g exhibited significant inhibition with binding free energies (DG) higher than novobiocin. compounds 2, 3a, 3b, 3
... Show MoreIn this paper, the proposed phase fitted and amplification fitted of the Runge-Kutta-Fehlberg method were derived on the basis of existing method of 4(5) order to solve ordinary differential equations with oscillatory solutions. The recent method has null phase-lag and zero dissipation properties. The phase-lag or dispersion error is the angle between the real solution and the approximate solution. While the dissipation is the distance of the numerical solution from the basic periodic solution. Many of problems are tested over a long interval, and the numerical results have shown that the present method is more precise than the 4(5) Runge-Kutta-Fehlberg method.
In this article, a new efficient approach is presented to solve a type of partial differential equations, such (2+1)-dimensional differential equations non-linear, and nonhomogeneous. The procedure of the new approach is suggested to solve important types of differential equations and get accurate analytic solutions i.e., exact solutions. The effectiveness of the suggested approach based on its properties compared with other approaches has been used to solve this type of differential equations such as the Adomain decomposition method, homotopy perturbation method, homotopy analysis method, and variation iteration method. The advantage of the present method has been illustrated by some examples.