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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
Wed Mar 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, structural investigations, XRD, DFT, anticancer and molecular docking study of a series of thiazole based Schiff base metal complexes
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A novel Schiff base (SB) ligand, abbreviated as HDMPM, resulted from the condensation of 2-amino-4-phenyl-5-methyl thiazole and 4-(diethylamino)salicyaldehyde, and its metal complexes with [Co(II), Cu(II), Ni(II), and Zn(II)] ions in high yield were formed. The physico-chemical techniques such as elemental analysis, molar conductance, IR, 1H and 13C NMR, mass spectroscopy, and electronic absorption studies were utilized to characterize the synthesized compounds. The studied compounds were examined for their possible anticancer activity against a number of human cancerous cell lines, including A549 lung carcinoma, HepG2 liver cancer, HCT116 colorectal cancer, and MCF-7 breast cancer cell lines, with doxorubicin serving as the standard. The s

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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Ovonic Research
Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study
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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can b

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Comparative Bioequivalence Studies of doxysam and doxycycline (Pfizer) by reversed phase HPLC.
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Isocratic high performance liquid chromatography on reversed phase a (150x 4.6 mm I.D), 5 ?m ?-Bondapak RP-8 column (with acidic mobile phase allow the separation of doxcycycline hydrochloride with low detection limit of 0.2 µg/ml detected by UV set at 226 nm. The method was validated for Doxycycline between 0.156- to 5 µg/ml. The concentration of doxycycline was assessed in two single dose randomized crossover studies with intervals of one week between two period. In sera of 20 adults healthy male volunteers with average age of (42 + 10) year, body weight 48-85 kg, body height of (160-185cm) after a single dose of doxycycline hydrochoride 100 mg in form of capsules were orally administrated for both formulations. The blood sa

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Publication Date
Wed Jan 01 2020
Journal Name
Materials Science And Engineering
Fresh and Hardened Properties of Nano Self-Compacting Concrete with Micro and Nano Silica
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Abstract<p>Self-compacting concrete (SCC) has undergone a remarkable evolution recently based on the results from several studies that have indicated the chain of benefits SCC provides. Micro and nano materials used as mineral additives in SCC offer several high-performance properties, and this research studies the effects of micro silica (MS) (10%, used as a reference) and colloidal nano-silica (CNS) (2.5%, 5%, 7.5%, and 10%) on the fresh and hardened properties of SCC. All mixtures were estimated using flow, L-box, and V-funnel tests to examine workability and compressive strength, modulus of elasticity and tensile strength as hardened properties. The use of CNS increased the overall compressi</p> ... Show More
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Publication Date
Wed Jun 01 2022
Journal Name
Iraqi Journal Of Physics
Synthesis and Characterization of Ternary BexZn1-xO Nano Thin Films prepared by Pulsed Laser Deposition Technique
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         Beryllium Zinc Oxide (BexZn1-xO) ternary nano thin films were deposited using the pulsed laser deposition (PLD) technique under a vacuum condition of 10-3 torr at room temperature on glass substrates with different films thicknesses, (300, 600 and 900 nm). UV-Vis spectra study found the optical band gap for Be0.2Zn0.8O to be  (3.42, 3.51 and 3.65 eV) for the (300, 600 and 900nm) film thicknesses, respectively which is larger than the value of zinc oxide ZnO (3.36eV) and smaller than that of beryllium oxide BeO (10.6eV). While the X-ray diffraction (XRD) pattern analysis of ZnO, BeO and Be 0.2 Zn 0.8 O powder and nano-thin films indicated a hexa

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Publication Date
Sat Apr 01 2023
Journal Name
Journal Of Engineering
Moisture Susceptibility of Hot Mix Asphalt Mixtures Modified by Nano Silica and Subjected to Aging Process
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Moisture damage is described as a reduction in stiffness and strength durability in asphalt mixtures due to moisture. This study investigated the influence of adding nano silica (NS) to the Asphalt on the moisture susceptibility of hot-mix-asphalt (HMA) mixtures under different aging conditions. NS was mixed with asphalt binder at concentrations of 2%, 4%, and 6% by weight of the binder. To detect the microstructure changes of modified Asphalt and estimate the dispersion of NS within the Asphalt, the field emission scanning electron microscope (FE-SEM) was used. To examine the performance of Asphalt mixed with NS at different aging stages (short-term and long-term aging), asphalt mixture tests such as Marshall stability,

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Publication Date
Wed Dec 14 2022
Journal Name
Civil Engineering Journal
Rutting Prediction of Hot Mix Asphalt Mixtures Modified by Nano silica and Subjected to Aging Process
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High-volume traffic with ultra-heavy axle loads combined with extremely hot weather conditions increases the propagation of rutting in flexible pavement road networks. Several studies suggested using nanomaterials in asphalt modification to delay the deterioration of asphalt pavement. The current work aims to improve the resistance of hot mix asphalt (HMA) to rutting by incorporating Nano Silica (NS) in specific concentrations. NS was blended into asphalt mixtures in concentrations of 2, 4, and 6% by weight of the binder. The behavior of asphalt mixtures subjected to aging was investigated at different stages (short-term and long-term aging). The performance characteristics of the asphalt mixtures were evaluated using the Marshall s

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Publication Date
Tue Aug 31 2021
Journal Name
International Journal Of Nonlinear Analysis And Applications
Face mask detection methods and techniques: A review
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Corona virus sickness has become a big public health issue in 2019. Because of its contact-transparent characteristics, it is rapidly spreading. The use of a face mask is among the most efficient methods for preventing the transmission of the Covid-19 virus. Wearing the face mask alone can cut the chance of catching the virus by over 70\%. Consequently, World Health Organization (WHO) advised wearing masks in crowded places as precautionary measures. Because of the incorrect use of facial masks, illnesses have spread rapidly in some locations. To solve this challenge, we needed a reliable mask monitoring system. Numerous government entities are attempting to make wearing a face mask mandatory; this process can be facilitated by using face m

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Publication Date
Mon Jun 26 2023
Journal Name
Journal Of Contemporary Medical Sciences
Glyceryl Trinitrate, a Vasodilating Drug Acts as an Antibiofilm Agent in Serratia marcescens
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Objectives: Serratia marcescens is a gram-negative pathogen of many species. The ability of S. marcescens to form biofilms and its potent innate resistance to antimicrobials and cleaning solutions are both essential for its pathogenicity and survival. The present study was conducted to investigate the effect of glyceryl trinitrate (GTN) on the biofilm of S. marcescens, as an alternative for antibiotic therapy. Methods: Different specimens, including ear swabs, burns, mid-stream urine, wound swabs, and sputum, were collected from patients who were brought to Al-Ramadi Hospital, Iraq. All samples were cultured, and the colonies that were obtained were detected using the VITEK® 2 compact. The ability of biofilms to develop was e

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Publication Date
Mon Jun 04 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and antimicrobial evaluation with DFT study for new thiazole derivatives
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Two compounds,[2-amino-4-(4-nitro phenyl) 1,3-thiazole],(4) and [2-amino-4-(4-bromo phenyl) 1,3-thiazole],(5), were synthesized by refluxing thiourea (1) with each of  para-ntiro and para-bomophanacyl bromides(2) and (3) respectively, in absolute methanol. Then, by reaction of [5] with 3,5-dinitrobenzoyl chloride in dimethylformamide (DMF) yielded  (6) .On the other hand, reaction of (4) with chloroacetyl chloride in dry benzene afforded (7), which is  upon treatment with thiourea in absolute methanol, af

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