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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Fri Dec 01 2023
Journal Name
Iraqi Journal Of Physics
Eco-Friendly Synthesis of Ag-ZnO Nanocomposite Using Aloe-vera, Hibiscus Sabdariffa Plants and Their Antibacterial and Anti-fungi Activities
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The current study used extracts from the aloe vera (AV) plant and the hibiscus sabdariffa flower to make Ag-ZnO nanoparticles (NPs) and Ag-ZnO nanocomposites (NCs). Ag/ZnO NCs were compared to Ag NPs and ZnO NPs. They exhibited unique properties against bacteria and fungi that aren't present in either of the individual parts. The Ag-ZnO NCs from AV showed the best performance against E. coli, with an inhibition zone of up to 27 mm, compared to the other samples. The maximum absorbance peaks were observed at 431 nm and 410 nm for Ag NPs, at 374 nm and 377 nm for ZnO NPs and at 384 nm and 391 nm for Ag-ZnO NCs using AV leaf extract and hibiscus sabdariffa flower extract, respectively. Using field emission-scanning electron microscopes (FE-

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Publication Date
Fri Dec 20 2024
Journal Name
Journal Of Baghdad College Of Dentistry
Root resorption and anti-dentine antibody level in serum and saliva of well-controlled type ? diabetic patients undergoing orthodontic treatment
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Background: Diabetic mellitus type ? is a metabolic disorder of diverse etiological factors, characterized by hyperglycemia resulting from an absolute deficiency of insulin affected childhood and adolescent. Some of these patients seek an orthodontic care .The orthodontist who is treating these medically compromised patients should have a working knowledge of the multitude of medically complex problems. This information will support and enable for delivery of high standards of dental care in general and orthodontic care in particular. The aim of this study was to analyze serum IgG levels and salivary secretory IgA (sIgA) levels in human dentine extract (HDE) before (T0) and 6 months after (T6) orthodontic treatment and to correlate anti-HDE

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Publication Date
Sat Dec 11 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Association of Age, Parity and Body mass Index with Hemoglobin and Serum Ferritin Levels in Pregnant Women in Baghdad City
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Hemogloin (Hb) and serum ferritin levels are used to assess anemia in pregnancy. Some studies referred to the influence of maternal age, body mass index (BMI) and parity on Hb and serum ferritin levels. The study aimed to examine the possible association of maternal Hb and serum ferritin with maternal age, parity, and BMI in a sample of pregnant women in Baghdad.

 Ninety healthy pregnant women, grouped in three equal groups according to the pregnancy trimester, and thirty apparently healthy non-pregnant women from Baghdad were enrolled in this observational study.  Blood and serum samples were obtained for the estimation of Hb and serum ferritin levels.

The pooled data of participants showed a n

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Publication Date
Sun Apr 03 2016
Journal Name
Journal Of The Faculty Of Medicine Baghdad
The Effect of Combined Oral Contraceptive Pills on Factor VII Activity and D-dimer Level in Healthy and Obese Women
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Background: The combined pill includes a combination of an estrogen and a progestin. Users of these pills have an increased risk of developing thrombotic disorders compared to the non-users. Obesity is an independent risk factor for venous thromboembolism. Obesity with oral contraceptive use increases the risk of thrombosis furthermore.
Objectives: To assess the effects of these pills in obese and healthy non-obese women on factor VII activity and D-dimer level. Also to compare the thrombophilic effects of combined pills in women with control group of normal healthy non-users women.
Patients and Methods: This study was started on November 2014 and completed on March 2015, and included 50 females attended at Baghdad Teaching Hospita

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Publication Date
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Measurement and Characterization of Natural Radioactive Contaminants and Industrial for the Sediments Diyala River Basin with Using Gamma-Ray Spectroscopy
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    In this research, we have achieved the description of radionuclides that exist in the samples of Diyala river sediments as well as to measure the specific activities using gamma-ray spectroscopy. The eleven samples were collected among the length of Diyala River starting from Al- Rustumiya and finishing at the point where Diyala River meets Tigris which is in Baghdad.      Gamma-ray spectrometry system consists of high-purity germanium detector (HpGe) with 50% efficiency and resolution (2.2 keV) for the energy (1332 keV) was used for standard source 60Co.     Card spectrum analyzer connected to the PC type Pentium 4 was used to view the spectrum. And  rates of the speci

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Craniofacial Surgery
Evaluation the Efficacy of Hilotherm Cooling System in Reducing Postoperative Pain and Edema in Maxillofacial Traumatized Patients and Orthognathic Surgeries
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Publication Date
Tue Jan 01 2019
Journal Name
Ibn Al-haitham Jour.for Pure & Appl.sci.
Study of IL-33 and IL-1R4 in Iraqi Rheumatoid Arthritis Female Patient's with and without Dyslipidemia Prone to Atherosclerosis
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This study is planned to find relationship between interleukin-33 (IL-33) with its receptor interleukin-1 receptor 4 (IL-1R4), and assurance IL-33/IL-1R4 proportion as biomarker to atherosclerosisin rheumatoid arthritis (RA) Iraqi female’s patients with and without dyslipidemia. This study was attempted at Baghdad Teaching Hospital included 60 female’s patients with RA that were isolated into: 30 patients with dyslipidemia(G2), 30 patients without dyslipidemia(G3) and 30 individuals as control group (G1). Patients were experiencing treatment by methortexiene medication, analyzed by rheumatoid factor (RF) and erythrocyte sedimentation rate (ESR) tests. All patients and control groups age ranged from (30-55) years. The results show an inc

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Publication Date
Fri Jan 13 2023
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Influence of Metformin Dose and Treatment Adherence on Glycemic Control, Adiposity, and Cardiovascular Risk Markers in Iraqi Patients with T2DM
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Background: Numerous factors, including metformin doses and treatment adherence, may contribute to significant variations in glycemic control and adiposity markers of type 2 diabetes (T2DM) patients.

Objectives : This study aims to determine the influence of metformin dose and treatment adherence on glycemic control and adiposity markers in Iraqi patients with T2DM.

Methods: Between October 2021 and March 2022, a case-series study at the Diabetes and Endocrinology Center – Baghdad included 153 T2DM patients with a disease duration of more than one year. Clinical and physical examinations were conducted before enrolment. We measured anthropometric variables to calculate th

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Extraction and Determination of Amygdaline in Iraqi Plant Seeds Using the Combined Simple Extraction Procedure and High-Performance Liquid Chromatography
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Abstract :In this study, amygdaline in Iraqi plant seeds was extracted and isolated from their seeds matrix using reflux procedure and subsequently identified and determined by high performance liquid chromatography (HPLC) on reversed phase column of LC-18 (150mm x 4.6mm, 5?m )with actonitrile :water ( 50 : 50 ) as mobile phase at flow rate of ( 0.5 mL/min ) and detection at wavelength of 215 nm.The experimental results indicated that the linearity of calibration is in the range of 1.0-30.0 mg L-1amygdaline with the correlation coefficient of 0.9949. The limit of detection (LOD) and limit of quantitation (LOQ) for amygdaline were of 0.88 and 2.93 mg L-1 in standard pure sample. The mean recovery percent is 97.34±0.58 at 95% confidence inte

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Publication Date
Thu Aug 18 2016
Journal Name
Artificial Cells, Nanomedicine, And Biotechnology
Biosynthesis of silver nanoparticles from <i>Catharanthus roseus</i> leaf extract and assessing their antioxidant, antimicrobial, and wound-healing activities
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