A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analyze the descriptors like multiple linear regression analysis performed to derive quantitative structure-activity relationship models which were further evaluated for the values of the prediction. The correlation coefficient gives an excellent relationship of more than (0.980, 0.980, and 0.978) for AM1, PM3, and HF/STO-3G respectively. A docking study was applied for the interaction of medicines with protein. All the drugs were connected with the protein to give the best energy stability for the docking mixtures. Nepafenac (compound No. 8) had the most stable energy with the protein compared with the 4-Aminosalicylic acid (compound No. 2) which had less energy stability.
New chelating ligand derived from triazole and its complexes with metal ions Rhodium, Platinum and Gold were synthesized. Through a copper (I)-catalyzed click reaction, the ligand produced 1,3-dipolar cycloaddition between 2,6-bis((prop-2-yn-1-yloxy) methyl) pyridine and 1-azidododecane. All structures of these new compounds were rigorously characterized in the solid state using spectroscopic techniques like: 1HNMR, 13CNMR, Uv-Vis, FTIR, metal and elemental analyses, magnetic susceptibility and conductivity measurements at room temperature, it was found that the ligand acts as a penta and tetradentate chelate through N3O2, N2O2, and the geometry of the new complexes are identified as octahedral for (Rh & Pt) complexes a
... Show MoreObjectives: To determine the effectiveness of the educational program on nursing staff knowledge about infection control measures at the Intensive Care Unit in Al-Diwaniya Teaching Hospital.
Methodology: A pre-experimental design (one group design: pre-test and post-test) was used. This study was conducted in Al-Diwaniya Teaching Hospital for the period from ( 20th February to 5th March, 2020) on a non-probability (purposive) sample consisting of (25 nurses) working in ICU. A questionnaire was built as a data collection tool and consisted of two parts:
First part: The demographic characteristics of the nursing staff (age, gender, level of education, years of experien
... Show MoreArid and semi-arid climates are critical for water security in sustainable river systems. The Euphrates River in western Iraq has been increasingly stressed by both geogenic and anthropogenic factors. This study analyzed hydro-geochemical processes, recharge dynamics, and groundwater flow modeling in western Iraq. Additionally, stable isotope tracing (δ¹⁸O, Cl⁻) integrated with hydro-chemical parameters was used to assess water quality and river-aquifer connectivity in both Syria and western Iraq. A total of 144 groundwater samples were collected annually across 12 stations in western Iraq. Surface water and groundwater data were collected from previous studies at 13 stations in Syria. Results revealed slightly alkaline freshwater con
... Show MoreIn this study Microwave and conventional methods have been used to extract and estimate pectin and its degree of esterification from dried grapefruit and orange peels. Acidified solution water with nitric acid in pH (1.5) was used. In conventional method, different temperature degrees for extraction pectin from grape fruit and orange(85 ,90 , 95 and 100?C) for 1 h were used The results showed grapefruit peels contained 12.82, 17.05, 18.47, 15.89% respectively, while the corresponding values were 5.96, 6.74, 7.41 and 8.00 %, respectively in orange peels. In microwave method, times were 90, 100, 110 and 120 seconds. Grapefruit peels contain 13.86, 16.57, 18.69, and 17.87%, respectively, while the corresponding values were of 6.53, 6.68, 7.2
... Show MoreThe design of coordination compounds with solvent-responsive optical properties remains a central challenge in molecular photonics. Here, we describe the synthesis and full characterisation of a symmetrical tetradentate diamine ligand, 3,3′-((1,2-phenylenebis(azanediyl))- bis(methanylylidene))bis(pentane-2,4-dione) (H₂L), and its neutral square-planar complexes [M(L)] (M(II) = Co, Ni, Cu). The Cu(II) complex crystallised as [Cu(L)]⋅0.5 (pyrazine), adopting a nearly square-planar geometry (τ₄ = 0.06) in the solid state, as confirmed by single-crystal X-ray diffraction. In DMSO solution, UV–Vis spectra revealed reversible axial coordination of two solvent molecules, driving a transformation to a distorted octahedral geometry. Struc
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