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Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN nanocages could be improved without additional expensive structural manipulations. After the NT had been absorbed into the nanocage, UV–Vis spectrum analysis revealed that the transmission wavelength shifted significantly toward 390.07 nm. Hence, a redshift occurs when the NT molecule gets near the B24N24 nanocage. According to the present study model, B24N24 nanocages are possibly promising devices for NT sensors based on their electronic and structural properties.

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Publication Date
Fri Sep 01 2023
Journal Name
Iraqi Journal Of Physics
Study the Electronic and Spectroscopic Characteristics of p-n Heterojunction Hybrid (Sn10O16/C24O6) via Density Functional Theory (DFT)
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The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d)  basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu

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Publication Date
Thu Oct 01 2026
Journal Name
Bioorganic Chemistry
Design, synthesis, DFT, molecular docking, POM analysis and anticancer for prostate cancer cells of new sulfonamide carrying drugs
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A series of imidazole [1,2-a] pyridine sulfonamide derivatives was designed and synthesized starting from 2-aminopyridine. In first step, 2-amino pyridine was reacted with 4-bromo phenacyl bromide in the presence of MgO leading to the afford the corresponding imidazole [1,2-a] pyridine scaffold (Panda et al., 2022 [1] ). This intermediate was subsequently subjected to chlorosulfonation using chlorosulfonic acid to afford imidazo [1,2-a] pyridine −3- sulfonyl chloride (Amer, 2009 [2] ). Thereafter, derivative (Amer, 2009 [2] ) was treated with a variety of drugs containing an amine group [4-amino-5-chloro-N-(2- (diethyl amino) ethyl) -2-methoxy benzamide, 4-amino -N-(pyridin-2-yl) benzene sulfonamide and 4-(amino methyl) cyclohexane −1-c

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Lymphocytes Prediction of Homeostasis Model Assessment of Beta-cells Function (HOMA-B) and C-peptide Level during Pregnancy: New Insight into Beta-cells Proliferation and Insulin Sensitivity
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This work aims to detect the associations of C-peptide and the homeostasis model assessment of beta-cells function (HOMA2-B%) with inflammatory biomarkers in pregnant-women in comparison with non-pregnant women. Sera of 28 normal pregnant women at late pregnancy versus 27 matched age non-pregnant women (control), were used to estimate C-peptide, triiodothyronine (T3), and thyroxin (T4) by Enzyme-linked-immunosorbent assay (ELISA), fasting blood sugar (FBS) by automatic analyzer Biolis 24i, hematology-tests by hematology analyzer and the calculation of HOMA2-B% and homeostasis model assessment of insulin sensitivity (HOMA2-S%) by using C-peptide values instead of insulin. The comparisons, correlations, regression analysis tests were perfo

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Publication Date
Wed Mar 20 2019
Journal Name
Journal Of Legal Sciences
Sale Based on an Open Price – A Comparative Study
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The ultimate goal of any sale contract is to maximize the combined returns of the parties, knowing that these returns are not realized (in long-term contracts) except in the final stages of the contract. Therefore, this requires the parties to the contract to leave some elements open, including the price, because the adoption of a fixed price and inflexible will not be appropriate to meet their desires when contracting, especially with ignorance of matters beyond their will and may affect the market conditions, and the possibility of modifying the fixed price through The elimination is very limited, especially when the parties to the contract are equally in terms of economic strength. Hence, in order to respond to market uncertainties, the

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Publication Date
Sat Aug 06 2022
Journal Name
Ijci. International Journal Of Computers And Information
Techniques for DDoS Attack in SDN: A Comparative Study
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Publication Date
Sun Sep 30 2012
Journal Name
Al-hiqouq
The Maintenance Contract – A Comparative Study with Islamic Jurisprudence
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Contemporary life is racing against time in its temptations and variables, and it has become shaped and changed in an amazing way in its various aspects and fields. This was facilitated by intellectual and scientific communication between civilizations, and the rapid progression in successive inventions and discoveries in the fields of science and arts of knowledge. This contributed to a great economic and commercial renaissance. Then, these economic developments entered the world into a very strong competition, which forced producers to calculate all production costs, to reach the highest profits by reducing the price of the produced commodity on the one hand, and achieving quality in appearance (especially) on the other hand. Since the ma

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Publication Date
Sun Jun 01 2014
Journal Name
University Of Baghdad
New Analytical Methods for Drugs Analysis A Comparative Study
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Four different spectrophotometric methods are used in this study for the determination of Sulfamethoxazole and sulfanilamide drugs in pharmaceutical compounds, synthetic samples, and in their pure forms. The work comprises four chapters which are shown in the following: Chapter One: Includes a brief for Ultraviolet-Visible (UV-VIS) Absorption spectroscopy, antibacterial drugs and sulfonamides with some methods for their determination. The chapter lists two methods for optimization; univariate method and multivariate method. The later includes different types, two of these were mentioned; simplex method and design of experiment method. Chapter Two: Includes reaction of the two studied drugs with sodium nitrite and hydrochloric acid for diazo

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Publication Date
Fri Aug 06 2021
Journal Name
Research Journal Of Pharmacy And Technology
Molecular Detection and Genotyping of Human Herpes Virus 8 in a sample of Iraqi Blood Donors
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Human herpes virus-8 (HHV-8) infection has increased recently in Arabic countries. HHV-8 in healthy persons does not necessarily cause life-threatening infection, and however, it causes a more severe infection among immunocompromised patients. The distribution of HHV-8 genotypes varies according to ethnicity and depends on the geographic region prior rapid development of global travel. A cross sectional prospective study included a hundred healthy blood donor samples with a mean age of (36.60±10.381), 81% were positive for molecular detection of HHV-8 DNA. PCR results for HHV-8 were strongly related with risk factors such as the number of sexual relations, previous surgeries, blood transfusion, dental operation, and the number of b

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Publication Date
Sun Jun 30 2019
Journal Name
Journal Of The College Of Education For Women
Common Origin of Languages: A Comparative Study between the Holy Quran and the Heavenly Religions
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This research is a new reading of some of the words in the Holy Quran, which is very old. It is a human reading in which religions are intertwined by recognizing the relationship between man and his fellow man in the unity of existence and the unity of the source of religions and the unity of language. The importance of this research in comparing some of the Arabic words has been contained among books believed by followers that it is from the one God Sunday.

When words are spoken in one way in the form of one creature, from the beginning of creation to the present day, this indicates the single origin of the languages..

The research tools were books of heavenly religions, the Quran, dictionaries and interpretations.

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Publication Date
Mon Feb 21 2022
Journal Name
Научный форум: Филология, искусствоведение и культурология: сб. ст. по материалам Lvi междунар. науч.-практ. конф. – No 2 (56). – М
Comparative analysis of zoomorphic metaphors in Russian and Arabic as a method for studying linguoculturology
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: zonal are included in phraseological units, form metaphorical names for a person, give him various emotional and evaluative characteristics. This article examines the topic of zoomorphic metaphors that characterize a person in the Russian and Arabic languages in the aspect of their comparative analysis, since the comparative analysis of the metaphorical meanings of animalisms is an important method for studying cultural linguistics, since zoomorphic metaphors are a reflection of culture in a language.

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