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.
DBN Rashid, Asian Quarterly: An International Journal of Contemporary Issue, 2018
Activity test of the inhibitors purified from barley and broad beans crop proved the inhibition activity against 6 types of rots Pencillium ssp and Aspergellusflavus and Aspergillus niger and Fusarium solani and Fusarium semitectum and Mucor with three concentrations 0.1 and 0.2 and 0.3 mg/ml, where the inhibitor purified from the second peak of broad beans proved that it had a higher inhibition activity against the growth of test rots which were 53.75 and 62.5 and 78.5 and 76.25 and 84 and 18.8% respectively, at 0.3 mg/ ml followed by the first peak of the inhibitor purified from broad beans the inhibition activity were 43.75 and 50 and 62.96 and 75 and 80 and 12.5 then the inhibitor purified from barley in which the inhibition activity
... Show MoreThe City of Ember is a very interesting novel that is although intended for young readers, have so many layers and messages that are misunderstood. In this research, both the novel and the film adaptation are studied with the intent to decode the warning messages that the novelist and the director tried to introduce to the audience. The research studies four vital messages; the first message is that history repeats itself for the novel has many allusions to the history of Jews and their painful holocaust and even goes back in history the days of Moses and the Exodus, the second message tackles the conspiracy theory that states nothing happens by accident and that everything is planned and connected hence comes the third message
... Show MoreChange the morphological characteristics with the change of the factors affecting it has been shown that the Tigris River has the characteristics of the morphology of the low values in terms of depth, width and perimeter wet and gradient which in turn affected the morphological and other characteristics in terms of the direction and pattern of runoff came through the study of 48 cross-section is taken of the Tigris River Year 2008 by section for each 1 km, it has been shown that the average width of the Tigris River does not exceed 221.1 meters and the average depth of 3.9 meters either wet ocean amounted to 268.9 meters and changed the cross-section area of the last section at a rate of 4594.3 square meters, and through the study turned
... Show MoreSchiff base (methyl 6-(2- (4-hydroxyphenyl) -2- (1-phenyl ethyl ideneamino) acetamido) -3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0] heptane-2-carboxylate)Co(II), Ni(II), Cu (II), Zn (II), and Hg(II)] ions were employed to make certain complexes. Metal analysis M percent, elemental chemical analysis (C.H.N.S), and other standard physico-chemical methods were used. Magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identified. Theoretical treatment of the generated complexes in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (ΔH˚f), binding energy (ΔEb), an
... Show MoreA streptococci has recognized as Streptococcus spp., associate with acute pharyngitis. S. pyogenes infection Has detected in the Hospital and Health Center in Tikrit city. Throat swabs sample has obtained and cultured on a sheep blood agar plate. Identification of S. pyogenes was performed by using the VITEK 2 automatic system. It detected of 50 samples from children included 25 were positive for S. pyogenes infection. were aged 10-35 years old and included 30 male and 20 female. . While 25 sample Negative of S. pyogenes infection (The control group included 25 clinically healthy children without S. pyogenes infection matched for age and sex with cases pateints). No significa
... Show MoreIn this paper, the theoretical cross section in pre-equilibrium nuclear reaction has been studied for the reaction at energy 22.4 MeV. Ericson’s formula of partial level density PLD and their corrections (William’s correction and spin correction) have been substituted in the theoretical cross section and compared with the experimental data for nucleus. It has been found that the theoretical cross section with one-component PLD from Ericson’s formula when doesn’t agree with the experimental value and when . There is little agreement only at the high value of energy range with the experimental cross section. The theoretical cross section that depends on the one-component William's formula and on-component corrected to spi
... Show MoreThe current study aimed to measure the attitudes of female teachers towards the use of digital learning and the degree of possessing their digital education skills. The study sample consisted of (180) workers with disabilities (mental disability، auditory impairment، visual disability، hyperactivity and distraction. To achieve the goals of the study, the transformation measure was used towards digital education for people with disabilities. The study reached the following results: the availability of digital learning skills among workers with disabilities. The study concluded with a series of recommendations including holding Training courses to keep up with the challenges of educational trends and modern technology in this area.
The qualified subjects for this study included 33 patients with benign and malignant oral tumors aged 15-75 years and 31 matched age and gender healthy subjects used as control. Proteins measurements included total protein, albumin, globulines in sera and saliva samples, and immunoglobulins (IgG, IgM, IgA) in sera samples of control and patients. Meanwhile, polyacrylamide gel electrophoresis (PAGE) was used to differentiate between protein patterns in both serum and saliva samples among the studied groups. The gel was also stained for glycoprotein to evaluate as well the changes in glycoprotein contents. For total protein, the results revealed a signifigant increase (P?0.01) in both samples (serum and saliva) of patient group. Albumin conce
... Show MoreObjective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII),
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