Aromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes anti

This search includes the preparation of Schiff base ligand (SB) from condensation primary amine with vanillin. The new ligand was diagnosed by spectroscopic methods as Mass, NMR, CHN and FTIR. Ligand complexes were mixed from new (SB) and Anthranillic acid (A) with five metal (II) chlorides. The preparation and diagnosis were conducted by FTIR, CHN, UV-visible, molar conductivity, atomic absorption and magnetic moment. The octahedral geometrical shape of the complexes was proposed. The ligands and their new complexes were screened with two different types of bacteria.

Release of industrial effluents comprising dyes in water bodies is one of the foremost causes of water pollution. Therefore, the proper and proficient treatment of these dyes contaminated left-over material before their release is crucial. Herein, an eco-friendly biological macromolecule Gum-Acacia (GA) integrated Fe3O4 nanoparticles composite hydrogel was manufactured via co-precipitation technique for effective adsorption of Congo red (CR) dye existing in water bodies. The as-prepared magnetic GA/Fe3O4 composite hydrogel was characterized by FTIR, XRD, EDX, VSM, SEM, and BET techniques. These studies discovered the fruitful fabrication of biodegradable magnetic GA/Fe3O4 composite hydrogel possessing porous structure with large surface are

This work revealed the spherical aromaticity of some inorganic E4 cages and their protonated E4H+ ions (E=N, P, As, Sb, and Bi). For this purpose, we employed several evaluations like (0D-1D) nucleus independent chemical shift (NICS), multidimensional (2D-3D) off-nucleus isotropic shielding σiso(r), and natural bond orbital (NBO) analysis. The magnetic calculations involved gauge-including atomic orbitals (GIAO) with two density functionals B3LYP and WB97XD, and basis sets of Jorge-ATZP, 6-311+G(d,p), and Lanl2DZp. The Jorge-ATZP basis set showed the best consistency. Our findings disclosed non-classical aromatic characters in the above molecules, which decreased from N to Bi cages. Also, the results showed more aromaticity in E4 than E4H+

This study outlines the synthesis of substituted 1,2,4-triazole derivatives through the cyclization reaction of thiourea derivatives. The process begins with the reaction of different halides with KSCN to produce isothiocyanate derivatives. then followed by a reaction with isonicotinic acid hydrazide to yield thioureas (1-6), with a yield rate of (72-88%). Then, compounds (1-6) were treated with alkaline medium 4 N (NaOH) to produced 1,2,4-triazole derivatives (7-12) with a yield (51-69%).The structure of the prepared compounds was characterized using FTIR,1HNMR and 13CNMR spectroscopy. Some of the synthesized compounds were tested for antimicrobial activity when, compound 9 showed strong activity against gram positive bacteria (Sta

Osteoarthritis (OA) is recognized as a main public health difficult. It is one of the major reasons of reduced function that diminishes quality of life worldwide. Osteoarthritis is a very common disorder affecting the joint cartilage. As there is no cure for osteoarthritis, treatments currently focus on management of symptoms. Pain relief, improved joint function, and joint stability are the main goals of therapy. The muscle weakness and muscle atrophy contribute to the disease process. So, rehabilitation and physiotherapy were often prescribed with the intention to alleviate pain and increase mobility. Medical therapy provides modest benefits in pain reduction and functional improvement; however, non-steroidal anti-inflammatory dru

The aim of this research is to prepare a set of complexes with the general formula [M(HMB)n] , where M=VO (II) , Cr(III) and Cu(II) while  n=2,3,2 respectively resulting from the reaction of anew ligand [N'-(2-hydroxy-3-methoxybenzyl)-4-methylbenzohydrazide] (HMB) derived from the reaction of the tow substances (4-methylbenzohydrazide  and 2-hydroxy-3-methoxy benzaldehyde) with metal ions. The prepared compounds were identified by several spectroscopic methods such as Infrared, Nuclear Magnetic Resonance and Electronic Spectra. From the results of the measurements, it was suggested that the prepared complexes have different geometries such as square planar (Cu), square pyramidal (VO) and octahedral (Cr). DFT simulations backed up

Breast cancer (BC) is one of the most frequently observed malignancy in females worldwide. Today, tamoxifen (TAM) is considered as the highly effective therapy for treatment of breast tumors. Oxidative stress has implicated strongly in the pathophysiology of malignancies. This study aimed to investigate the changes in the levels of oxidants and antioxidants in patients with newly diagnosed and TAM-treated BC. Sixty newly diagnosed and 60 TAM-treated women with BC and 50 healthy volunteers were included in this study. Parameters including total oxidant capacity (TOC), total antioxidant capacity (TAC), and catalase (CAT) activity were determined before and after treatment with TAM. The serum levels of TOC and oxidative stress index (OSI) were

This investigation reports application of a mesoporous nanomaterial based on dicationic ionic liquid bonded to amorphous silica, namely nano-N,N,N′,N′-tetramethyl-N-(silican-propyl)-N′-sulfo-ethane-1,2-diaminium chloride (nano-[TSPSED][Cl]2), as an extremely effectual and recoverable catalyst for the generation of bis(pyrazolyl)methanes and pyrazolopyranopyrimidines in solvent-free conditions. In both synthetic protocols, the performance of this catalyst was very useful and general and presented attractive features including short reaction times with high yields, reasonable turnover frequency and turnover number values, easy workup, high performance under mild conditions, recoverability and reusability in 5 consecutive runs without lo

The apricot plant was washed, dried, and powdered after harvesting to produce a fine powder that was used in water treatment. created an alcoholic extract from the apricot plant using ethanol, which was then analysed using GC-MS, Fourier transform infrared spectroscopy, and ultraviolet-visible spectroscopy to identify the active components. Zinc nanoparticles were created using an alcoholic extract. FTIR, UV-Vis, SEM, EDX, and TEM are used to characterize zinc nanoparticles. Using a continuous processing procedure, zinc nanoparticles with apricot extract and powder were employed to clean polluted water. Firstly, 2 g of zinc nanoparticles were used with 20 ml of polluted water, and the results were Tetra 44% and Levo 32%; after

A robust and sensitive analytical method is presented for the extraction and determination of six pharmaceuticals in freshwater sediments.

In the absence of environmental regulation, food stays to be contaminated with heavy metals, which is becoming a big worry for human health. The present research focusses on the environmental and health effects of irrigating a number of crops grown in the soils surrounding the Al-Rustamia old plant using treated wastewater generated by the plant. The physicochemical properties, alkalinity, and electrical conductivity of the samples were evaluated, and vegetable samples were tested for Cd, Pb, Ni, and Zn, levels, and even the transfer factor (TF) from soils to crops and crop and multi-targeted risk, daily intake (DIM) of metals, and health risk index (HRI) was calculated. The findings found that the average contents of Zn, Pb, Ni, an

Breast cancer is one of the most widespread cancers,depending on World Health Organization, cancer calculated for approximately 7.6 million incidences in 2008, whoever expected elevation in incidence is about 13.1 million in 2030. So that the current research investigates vitamin D role in the occurrence of this disease and explains if vitamin D has a positive effect on the incidence of disease, as well as measuring parathyroid hormone and estrogen levels. Three groups were included in this analysis: control healthy women, benign and malignant breast tumor women. All cases that were selected at the beginning of the disease diagnosis. According to statistical values vitamin D showed highly significant (P<0.001) decrease in benign (3.74±2.33

A new set of metal complexes by the general formula [M(C)2(H2O)2]Cl2 has been prepared through the interaction of the new Ligand [N1, N4-bis(4-chlorophenyl)succinamide] (C) derived from succinyl chloride with 4-Chloroaniline with the transition metal ions Mn(II), Co(II), Ni(II), Hg(II), Cu(II) and Cd(II). Compounds diagnosed by TGA, 1 H, 13CNMR and Mass spectra (for (C)), Fourier-transform infrared and Electronic spectrum, Magnetic measurement, molar conduct, (%M, %C, %H, %N). These measurements indicate that (C) is associated with the metal ion in a bi-dentate fashion by nitrogen atoms (the amide group) and the octahedral composition of these complexes is suggested. The anti-bacterial action of the compounds towards three types of bacteria

This study was aimed to examined effect of Januvia treatment on methionine synthases Meth and cystathionine B- synthase (CBS) in Iraqi patients type2 without treated and another group who taken Januvia treated in addition to diabetic patients with complication without treated with Januvia Also, to found the relationship between these parameters with BMI, FBS, HbA1C and Insulin levels. Firstly, the blood sampling date for this research between December and February 2019 - 2020. Blood sampling was withdrawn from 8:00 to 10:00 in the case of fasting of all substances . five milliliters of venous blood were collected by means of an antecubital venipuncture divided into two parts, one of which (2ml) was put in a tube containing anticoagulant fac

Abstract—Background: Polycystic ovary syndrome (PCOS) is a prevalent hormonal disorder affecting reproductive- age women, often linked to metabolic issues like insulin resistance. Objective: this study aimed to evaluate ornithine decarboxylase (ODC) and ferric reducing capacity (FRC) levels in women with PCOS, with assess the effects of metformin and Primolut N treatment on their levels. Subjects and Methods: A case− control study was conducted with 150 married Iraqi women, categorized into three groups: 50 healthy controls, 50 untreated PCOS, 50 treated PCOS. Blood samples were analyzed for ODC, FRC levels and hormonal profiles. Statistical analysis applied independent t-test, Pearson’s correlation, ROC curve. Results: The ODC level

An optoelectronic flow-through detector for active ingredients determination in pharmaceutical formulations is explained. Two consecutive compact photodetector’s devices operating according to light-emitting diodes-solar cells concept where the LEDs acting as a light source and solar cells for measuring the attenuated light of the incident light at 180˚ have been developed. The turbidimetric detector, fabricated of ten light-emitting diodes and five solar cells only, integrated with a glass flow cell has been easily adapted in flow injection analysis manifold system. For active ingredients determination, the developed detector was successfully utilized for the development and validation of an analytical method for warfarin determination

In this work, γ-Al2O3NPs were successfully biosynthesized, mediated aluminum nitrate nona hydrate Al(NO3)3.9H2O, sodium hydroxide, and aqueous clove extract in alkali media. The γ-Al2O3NPs were characterized by different techniques like Fourier transform infrared spectroscopy (FT-IR), UV-Vis spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), energy–dispersive x-ray spectroscopy, transmission electron microscope (TEM), Energy-dispersive X-ray spectroscopy (EDX), and atomic force microscopy (AFM). The final results indicated the γ-Al2O3NPs nanoparticle size, bonds nature, element phase, crystallinity, morphology, surface image, particle analysis – threshold detection, and the topography parameter. The id

This study's objective is to assess how well UV spectrophotometry can be used in conjunction with multivariate calibration based on partial least squares (PLS) regression for concurrent quantitative analysis of antibacterial mixture (Levofloxacin (LIV), Metronidazole (MET), Rifampicin (RIF) and Sulfamethoxazole (SUL)) in their artificial mixtures and pharmaceutical formulations. The experimental calibration and validation matrixes were created using 42 and 39 samples, respectively. The concentration range taken into account was 0-17 μg/mL for all components. The calibration standards' absorbance measurements were made between 210 and 350 nm, with intervals of 0.2 nm. The associated parameters were examined in order to develop the optimal c

Diabetes mellitus is a metabolic disorder categorized hyperglycemia resulting from defects in insulin secretion, insulin action or both. Protein tyrosine kinase (PTK) is an enzyme that catalyzes the transfer of phosphate groups from ATP to the tyrosine residues of many important proteins resulting in proteins phosphorylation. The aim of current study was to evaluate serum levels of protein tyrosine kinase enzyme and thyroid hormone (T3, T4and TSH) and to find the correlation between them in type 2 diabetes mellitus and diabetic nephropathy Iraqi patients. Methods: This study was conducted at The National Diabetes Center, Al-Mustansiriya University, Baghdad, Iraq and included 150 patients divided into three groups the first group included 50

Two derivatives of Iimidazolidin 4-one (IMID4) and Oxazolidin 5-one (OXAZ5), were investigated as corrosion inhibitors of corrosion carbon steel in sea water by employing the theoretical and experimental methods. The results revealed that they inhibit the corrosion process and their %IE followed the order: IMID4 (89.093%) > OXAZ5 (80.179%). The %IE obtained via theoretical and experimental methods were in a good agreement with each other. The thermodynamic parameters obtained by potentiometric polarization measurements have supported a physical adsorption mechanism which followed Langmuir adsorption isotherm. Quantum mechanical method of Density Functional Theory (DFT) of B3LYP with a level of 6-311++G (2d, 2p) were used to calculate

الهدف من الدراسه تحضير فئه جديده من بوليمرات السليكون P1-P4  والتي تمت على اساس استحدام ثنائي مثيل ثنائي كلورو سيلان((DCDMS مع بعض المركبات العضويه التي تحتوي مجاميع الهيدروكسيل  الطرفيه والتي حضرت لاول مره M1-M4،  بأستخدم البلمره التكثيفيه .كما تم تحضير متراكباتها النانويهP′1-P′4  بوجود جسيمات الفضه النانويه (Ag-NPs)  باستخدام طريقة صب المحاليل. شخصت جميع التراكيب للمونمرات والبوليمرات المحضره باستخدام  مطيافية

Abstract Metabolic syndrome (MS) is a group of clinical and biological abnormalities included risk of insulin resistance , disorders in glucose metabolism , abdominal obesity and abnormal lipid profile these features confer a greater risk of cardiovascular diseases . Anyway, the co-occurrence of diabetes mellitus and metabolic syndrome potentiates the cardiovascular risk associated with each of the two conditions. The present study aimed to determine a relationship between prolactin level in type -2- diabetic Iraqi women and metabolic syndrome, as well to find a relationship between prolactin level and other studied biochemical markers. seventy menopausal diabetic women with metabolic syndrome with age in range (45-50) years were enrolled i