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.
The necessary optimality conditions with Lagrange multipliers are studied and derived for a new class that includes the system of Caputo–Katugampola fractional derivatives to the optimal control problems with considering the end time free. The formula for the integral by parts has been proven for the left Caputo–Katugampola fractional derivative that contributes to the finding and deriving the necessary optimality conditions. Also, three special cases are obtained, including the study of the necessary optimality conditions when both the final time and the final state are fixed. According to convexity assumptions prove that necessary optimality conditions are sufficient optimality conditions.
... Show MoreLinear discriminant analysis and logistic regression are the most widely used in multivariate statistical methods for analysis of data with categorical outcome variables .Both of them are appropriate for the development of linear classification models .linear discriminant analysis has been that the data of explanatory variables must be distributed multivariate normal distribution. While logistic regression no assumptions on the distribution of the explanatory data. Hence ,It is assumed that logistic regression is the more flexible and more robust method in case of violations of these assumptions.
In this paper we have been focus for the comparison between three forms for classification data belongs
... Show MoreThe biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci
... Show MoreA theoretical calculation of the reorganization energies is demonstrated for semiconductor (TiOâ‚‚, ZnO) and organic dye (safranine T, and coumarin) with a variety solvent such that (water, 1Âpropanol, Formamide, Acetonitrile and Ethanol). The reorganization energy values for dye –semiconductor interface system are large in high polar solvent (water 741 .0 ï¬ , Acetonitrile 708 .0 ï¬ , Ethanol 669 .0 ï¬ ) and small in low polar solvent(1Âpropanol 635 .0 ï¬ . The reorganization energy in safranine T –semiconductor system is larger ( 635 741.0 ï€ )than in coumarin –semiconductor for with the same solvents ( 612
... Show MoreThree hundred samples of washing water of vegetables were collected from women aged ( 15- 6o) years from different area in Baghdad governorate and its suburbs include two rural area ( Jaddria in Baghdad university and Al –Wagif in Rashdia) and two urbane area (Mansoure and Escan) . The samples were examined by precipitation method and then by staining method ( Lugols –Iodine stain) . The percentage of infection of intestinal parasites 36.3% include 15.3% for urban area and 57.3% in rural area and a significant difference was found between those groups . .The results showed also increased in the prevalence of parasitic infection in group age (15 -30) year .Also the results showed only 109 sample infected with eight specie
... Show MoreIntelligence is the production of nervous system function and it's contents memory and creative thinking and understanding and other processes. It's a general cognitive ability and it's a concept. It's essential for good judgment and reasoning, there's an argument about definition of intelligence, is it one ability or multiple abilities. Multiple intelligences theory presented by (Gardner 1983) view intelligence as composing from six types of intelligences: (1) linguistic. (2) mathematical. (3) visual – spatial. (4) musical. (5) bodily – kinesthetic. (6) personal. Present research has reached to several conclusions. Most important one is that multiple intelligences theory is based on the conception of distinct varieties of intelligen
... Show MoreThe absorption spectrum for three types of metal ions in different concentrations has been studying experimentally and theoretically. The examination model is by Gaius model in order to find the best fitting curve and the equation controlled with this behavior. The three metal ions are (Copper chloride Cu+2, Iron chloride Fe+3, and Cobalt chloride Co+2) with different concentrations (10-4, 10-5, 10-6, 10-7) gm/m3. The spectroscopic study included UV-visible and fluorescence spectrum for all different concentrations sample. The results refer to several peaks that appear from the absorption spectrum in the high concentration of all metal ions solution.
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In this search, we examined the factorial experiments and the study of the significance of the main effects, the interaction of the factors and their simple effects by the F test (ANOVA) for analyze the data of the factorial experience. It is also known that the analysis of variance requires several assumptions to achieve them, Therefore, in case of violation of one of these conditions we conduct a transform to the data in order to match or achieve the conditions of analysis of variance, but it was noted that these transfers do not produce accurate results, so we resort to tests or non-parametric methods that work as a solution or alternative to the parametric tests , these method
... Show MoreThe nuclear structure of some cobalt (Co) isotopes with mass number A=56-60 has been studied depending on the effect of some physical properties such as the electromagnetic properties effects, such as, elastic longitudinal form factors, electric quadrupole moments, and magnetic dipole moments. The fp model space is used to present calculations using GXFP1 interaction by adopting the single particle wave functions of the harmonic oscillator. For all isotopes under consideration, the 40Ca nucleus is regarded as an inert core in fp model-space, while valence nucleons are moving through 1f7/2, 2p3/2, 1f5/2, and 2p1/2 orbits. The effects of core-polarization are obtained by the first orde
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