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.
5-Fluorouracil is one of the commonly used chemotherapy drugs in anticancer therapy; unfortunately treatment with 5-FU by solely has many drawbacks low lipophilicity, low permeability, low molecular weight, and its relatively poor plasma protein binding; also a brief half-life therefore frequent administration is required to maintain the optimal therapeutic plasma level which in addition to its poor selectivity, drug resistance and limited penetration to cancer cells; leads to increased incidence of side-effects to healthy cells/tissues and low response rates. In order to minimize these drawbacks; 5-FU was chemically conjugated with pyrrolidine dithiocarbamate (PDTC) in a mutual prodrug moiety (S-(9H-purin-6-yl) 3-(
... Show MoreBackground: Although mammography is a powerful screening tool in detection of early breast cancer, it is imperfect, particularly for women with dense breast, which have a higher risk to develop cancer and decrease the sensitivity of mammogram, Automated breast ultrasound is a recently introduced ultrasonography technique, developed with the purpose to standardize breast ultrasonography and overcome some limitations of handheld ultrasound, this study aims to evaluate the diagnostic efficacy of Automated breast ultrasound and compare it with handheld ultrasound in the detection and characterization of breast lesions in women with dense breasts. Objectives: To evaluate the diagnostic efficacy of Automated breast ultrasound and compare
... Show MoreUniversity campuses in Iraq are substantial energy consumers, with consumption increasing significantly during periods of high temperatures, underscoring the necessity to enhance their energy performance. Energy simulation tools offer valuable insights into evaluating and improving the energy efficiency of buildings. This study focuses on simulating passive architectural design for three selected buildings at Al-Khwarizmi College of Engineering (AKCOE) to examine the effectiveness of their cooling systems. DesignBuilder software was employed, and climatic data for a year in Baghdad was collected to assess the influence of passive architectural strategies on the thermal performance of the targeted buildings. The simulations revealed that the
... Show MoreThis research is based on the descriptive and analytical methodology. The importance of studying labor laws and labor unions in Japan between 1889 and 1946 constitutions is because Japan was out of a feudal phase, and had no idea about the factory system and industrialization in their modern sense before the Meiji era. Generally, its labor system used to be mostly familial, and the economic system was based on agriculture. This called for the enactment of legislations and laws appropriate for the coming phase in Meiji era. Thus, this paper examines the role of Meiji government in enacting labor legislations and laws when he came to power in 1896, and his new constitution in 1889 and the civil code of 1896. It further examines the way Mei
... Show MoreThere are significant differences between the pre and post-tests in favor of the post-test in the tests) stroke volume (S.V), cardiac thrust (C.O.P), left ventricular volume, maximum oxygen consumption Vo2max), which indicates the effect of the proposed training approach.There are significant differences between the pre and post-tests in favor of the post-test in the achievement level test with air rifle shooting for young female shooters, which indicates the effect of the proposed training curriculum.There are no significant differences between the pre and post-tests in the tests (heart rate (HR) before exercise, heart rate (HR) after exercise, systolic blood pressure rate before exercise, systolic blood pressure rate after exercis
... Show MoreIn present study, the technique was used, including nuclear track detector type (CR-39), for appreciative concentrations uranium and radon in soil samples from Baghdad University Campus-AL-Jadiriyah utilizing a prolonged -term with a solid-state nuclear path sensor, a technique for charged particles has been developed., the radon concentrations, effective dose rate and uranium concentrations have measured in soil samples. Eight various venues from soil Baghdad University Campus have appointed. The results indicated variant values about uranium and radon concentrations, the average value for radon gas, effective dose rate and uranium concentrations was found to be 281.59 Bq/cm3, 7.09 mSv/y and 0.01 Bq/mm-2 respectively. All results a
... Show MoreSome metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand have been synthesized and characterized on the basis of their 1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni , Cu , Zn and Cd), 2
... Show MoreSome metal ions (Mn+2, Fe+2, Co+2,Ni+2,Cu+2 and Cd+2) complexes of N-acetyl Tryptophan (AcetrpH) and α-Picoline (α-Pic) have been synthesized and characterized on the basis of their FTIR,UV-Vis spectroscopy , conductivety measurements , magnetic susceptibility. From the results obtained, the following general formula has suggested for the prepared complexes. [M+2(Acetrp)2(α-Pic)2]. XH2O Where M = Mn+2, Fe+2, Co+2,Ni+2,Cu+2 and Cd+2 X = 0 , 0 , &nb
... Show MoreThis paper presents a study for the influence of magnetohydrodynamic (MHD) on the oscillating flows of fractional Burgers’ fluid. The fractional calculus approach in the constitutive relationship model is introduced and a fractional Burgers’ model is built. The exact solution of the oscillating motions of a fractional Burgers’ fluid due to cosine and sine oscillations of an infinite flat plate are established with the help of integral transforms (Fourier sine and Laplace transforms). The expressions for the velocity field and the resulting shear stress that have been obtained, presented under integral and series form in terms of the generalized Mittag-Leffler function, satisfy all imposed initial and boundary conditions. Finall
... Show More(4R)-2, 3-(2`-chloro-2`- carboxyl)-1, 3-dioxolano-4- (2- dimethyl –dioxolane -yl) ascorbic acid (HL), a derivative of L-ascorbic acid was prepared by the reaction of 5,6-O-isopropylidene–L-ascorbic acid with trichloroacetic acid in alkaline medium. Seven new metal ion complexes of this ligand (HL) were prepared through its direct reaction with the chlorides of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) ions respectively. The new ligand and its ion metal complexes were characterized applying elemental analyses,1H and 13C NMR, IR as well as UV-Visible spectra. Spectroscopic data showed that the ligand (C11H11O8Cl) was coordinated to the metal ions through the two oxygen atoms of the carboxyl group as abidentate ligan
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