Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital
Results: The results summarized two goals, the first goal stipulates (to identify the degree of cyberbullying among academically outstanding students in the middle school stage). To achieve this goal, the researchers applied the research tool (electronic bullying scale) and then extracted the arithmetic mean for the sample of the current research, which amounted to (6.28) with a standard deviation of (4.03). Then the researchers applied the t-test for one sample to identify the significance of the differences between the means. The arithmetic mean for the sample and the hypothetical (theoretical) mean, which amounted to (11.5) degrees, and after applying the T-test for one sample, it was found that the calculated T-value, which amounted to
... Show MoreFlexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy
... Show MoreThis research sheds light on the physical environment role in creating the place attachment, by discussing one of the important factors in the attachment creation, it is the concept place dependence, consisting of two important dimensions: the place quality and the place expectation; they contain a number of the supporter physical environment sub-indicators for place attachment. Eight physical indicators were reached; they were found to have a close relationship to the place attachment, including: the open and green spaces existence, land use diversity, diversity of housing types, dwelling / population density, accessibility, transport network development degree, transport multiple mo
The corrosion behavior and the influence of the concentration of adenine (AD) on the corrosion of 316L stainless steel in 0.6 mol.dm-3 sodium chloride acid solutions were studied. The research was performed in two pH values (pH=2 and pH=4) over the temperature range (293- 308)K. The investigation involved electrochemical polarization method using potentiostatic technique. Tafel polarization study revealed that (AD) acted as a mixed inhibitor. The inhibition efficiency increased with an increase in the concentration of adenine, but decreased with increase in temperature. (efficiency= 87% at 0.01 M AD & at T= 293K). The adsorption of (AD) has been found to occur on the surface of 316L stainless steel according to the Langmuir isotherm.
... Show MoreB3LYP density functional is utilized for probing the effect of decorating Al, Ga, and In on the sensing performance of a boron phosphide nanotube (BPNT) in detecting the 2-chloroethanol (CHE) molecule. We predict that the interaction of pure BPNT with CHE is physisorption, and the sensing response (SR) of BPNT is approximately 6.3. The adsorption energy of CHE is about − 26.3 to − 91.1, − 96.6, and − 100.3 kJ/mol, when the Al, Ga, and In metals are decorated on the BPNT surface, respectively. This indicates that the decorated metals significantly strength the interaction. Also, the corresponding SR meaningfully rises to 19.4, 41.0, and 93.4, indicating that by increasing the atomic number of metals, the sensitivity i
... Show MoreBackground: The stethoscope is a tool that doctors use daily in the examination of patients and it can take part in the transmission of health care-associated infections. In a single day it may come in direct contact with multiple patients and the intra hospital environment may be contaminated by various type of bacteria and possibly transmit to others.
Objective:- The study was to know the attitude and knowledge about the stethoscope hygiene behavior among physicians and to determine the types of bacterial agents that can contaminate stethoscopes.
Type of the study: The study was a cross-sectional study
Metho
... Show MoreMany previous investigations have found quercetin to be a powerful antioxidant and antitumor flavonoid, but its poor bioavailability has limited its use. This current study investigated the effects of two newly synthesized Quercetin Schiff bases containing 2-amino thiadiazole-5-thiol (Q1), and its benzyl derivatives (Q2) on MCF-7 human breast cancer cells. Cell viability and apoptosis were assessed to determine the toxic effects of Q1 and Q2. Cytotoxicity valuation showed that both compounds inhibited MCF-7 cell growth, and lactate dehydrogenase (LDH) activity increased in a dose-dependent aspect compared to the control group. Comet assay results observed that Q1 and Q2 induce more serious DNA damage than the control (untreated cell
... Show MoreA new benzylidene derivative, namely N-benzylidene-5-phenyl-1,3,4-thiadiazol-2-amine (BPTA), has been synthesized and instrumentally confirmed with Elemental Analysis (CHN), Nuclear Magnetic Resonance (NMR), and Fourier Transform Infrared Spectroscopy (FT-IR). Titanium Dioxide (TiO2) nanoparticles (NPs) were synthesized and characterized by X-ray. The mutualistic complementary dependence of BPTA with TiO2 nanoparticles as anti-corrosive inhibitor on mild steel (MS) in 1.0 M hydrochloric acid has been tested at various concentrations and various temperatures. The methodological work was achieved by gravimetric measurement methods complemented with surface analysis. The synthesized inhibitor concentrations were 0.1 mM to 0.5 mM and the temper
... Show MoreThe research aimed to determine the role of the agricultural extension in educating farmers about the legislation on the protection of the rural environment from pollution with chemical pesticides working in the Department of Agricultural Extension and Training and the Department of Agricultural Extension in the directorates of agriculture of Najaf and Qadisiyah, and to determine the role of the agricultural extension in the axis of farmers' use of the correct methods to protect the rural environment from pollution with chemical pesticides and the axis of the reasons that lead farmers to pollute the rural environment with chemical pesticides, and to achieve the objectives of this research prepared A questionnaire in the light of rev
... Show More