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.
In this work, electron number density calculated using Matlab program code with the writing algorithm of the program. Electron density was calculated using Anisimov model in a vacuum environment. The effect of spatial coordinates on the electron density was investigated in this study. It was found that the Z axis distance direction affects the electron number density (ne). There are many processes such as excitation; ionization and recombination within the plasma that possible affect the density of electrons. The results show that as Z axis distance increases electron number density decreases because of the recombination of electrons and ions at large distances from the target and the loss of thermal energy of the electrons in
... Show MoreIn this work, electron number density calculated using Matlab program code with the writing algorithm of the program. Electron density was calculated using Anisimov model in a vacuum environment. The effect of spatial coordinates on the electron density was investigated in this study. It was found that the Z axis distance direction affects the electron number density (ne). There are many processes such as excitation; ionization and recombination within the plasma that possible affect the density of electrons. The results show that as Z axis distance increases electron number density decreases because of the recombination of electrons and ions at large distances from the target and the loss of thermal energy of the electrons in high distance
... Show MoreThe real and imaginary part of complex dielectric constant for InAs(001) by adsorption of oxsagen atoms has been calculated, using numerical analysis method (non-linear least square fitting). As a result a mathematical model built-up and the final result show a fairly good agreement with other genuine published works.
The distribution of chilled water flow rate in terminal unit is a major factor used to evaluate the performance of central air conditioning unit. In this work, a theoretical chilled water distribution in the terminal units has been studied to predict the optimum heat performance of terminal unit. The central Air-conditioning unit model consists of cooling/ heating coil (three units), chilled water source (chiller), three-way and two-way valve with bypass, piping network, and pump. The term of optimization in terminal unit ingredient has two categories, the first is the uniform of the water flow rate representing in statically permanents standard deviation (minimum value) and the second category is the maximum heat transfer rate fro
... Show MoreThis article aims to explore the importance of estimating the a semiparametric regression function ,where we suggest a new estimator beside the other combined estimators and then we make a comparison among them by using simulation technique . Through the simulation results we find that the suggest estimator is the best with the first and second models ,wherealse for the third model we find Burman and Chaudhuri (B&C) is best.
The study aims to determine the organizational monitoring mechanism in target organization as well as knowing the suffocation of work. The study depends on a questionnaire as a tool of collecting data on distributed random sample involved (45) person from different levels in manufacturing isphelt Dohuk. The study depends on some hypothesis, the most significant one is that there is not impact of organizational monitoring of suffocation especially on the target organization.
In this research, damping properties for composite materials were evaluated using logarithmic decrement method to study the effect of reinforcements on the damping ratio of the epoxy matrix. Three stages of composites were prepared in this research. The first stage included preparing binary blends of epoxy (EP) and different weight percentages of polysulfide rubber (PSR) (0%, 2.5%, 5%, 7.5% and 10%). It was found that the weight percentage 5% of polysulfide was the best percentage, which gives the best mechanical properties for the blend matrix. The advantage of this blend matrix is that; it mediates between the brittle properties of epoxy and the flexible properties of a blend matrix with the highest percentage of PSR. The second stage
... Show MoreIn this work, synthesis of conducting polymeric films namely, PVC thin films was carried out containing Schiff base (L) with Cu2+, Cr3+, Ni2+, Co2+, in addition to inspecting the possibilities of measuring energy gap values of PVC-L-M with variety metal ions. These new polymeric films (PVC-L-M) were characterized by FTIR spectrophotometry, energy gap and surface morphology. The optical data recorded that the band gap values are influenced by the type of metals. All modified films have a red shift in optical properties in the ultraviolet region. The PVC-L-Co(II) was the lowest value of the optical band gap, 3.1 eV.
Since 1990 internal combustion engines and variable systems has been considered as emission. Noise can be defined as undesirable sound, and in high levels it can be considered ahealth hazard. Large internal combustion engines produce high levels of noise. In many countries there are laws restricting the noise levels in large engine rooms and fixed applications. Locomotives engines have the minimum emission influence because of noise control techniques capability.
In this paper study on a single cylinder internal combustion engine was conducted. The engine works by adding ethanol to gasoline, at variable speeds, without adding ethanol, and with adding 10 and 20% ethanol in volumetric ratio. Using one sound insulator or two or with
... Show MorePolycystic ovary syndrome (PCOS) is the main cause of female infertility. The role of insulin resistance in the development of polycystic ovary is actively discussed here. The study included patients with PCOS without insulin resistance (n = 48) and with insulin resistance (n = 39). The comparison groups were patients with no history of PCOS: a control group without insulin resistance (n = 46) and a group of patients with insulin resistance (n = 45). The following parameters were determined in patients: FSH, LH, TSH, T3f, T4f, PRL, E2, 17-OHd, Pr, AMH, Test total, Testf, DHEAS, DHEASs, SHBG, ACTH, cortisol, IRI, IGF-1, C-peptide, and glucose level. The HOMA-IR index and the LH / FSH ratio and t
... Show More