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 study, simple, low cost, precise and speed spectrophotometric methods development for evaluation of sulfacetamide sodium are described. The primary approach contains conversion of sulfacetamide sodium to diazonium salt followed by a reaction with p-cresol as a reagent in the alkaline media. The colored product has an orange colour with absorbance at λmax 450 nm. At the concentration range of (5.0-100 µg.mL-1), the Beer̆ s Low is obeyed with correlation coefficient (R2= 0.9996), limit of detection as 0.2142 µg.mL-1, limit of quantification as 0.707 µg.mL-1 and molar absorptivity as 1488.249 L.mol-1.cm-1. The other approach, cloud point extraction w
... Show MoreThis work describes the enhancement of phenol red decolorization through immobilizing of laccase in chitosan and enzyme recycling. Commercial laccase from white rot fungus, Trametesversicolor (Tvlac), was immobilizedin to freshly prepared chitosan beads by using glutaraldehyde as a cross linker. Characterization of prepared chitosan was confirmed by FTIR and scanning electron microscope (SEM). Tvlac (46.2 U/mL) immobilized into chitosan beads at 0.8 % glutaraldehyde (v/v) within 24 hrs. Synthetic (HBT) and natural (vanillin) mediators were used to enhance dye decolorizoation. It was found that 89 % of phenol red was decolorized by chitosan beads within 180 min. in the absence of enzyme and mediator, while decolorization percenta
... Show MoreThe new of compounds synthesized by sequence reactions starting from a reaction of 3-phenylenediamine or 4-phenylenediamine with chloroacetyl chloride to produce the compounds [I]a,b, then the compounds[I]a,b reacted with sodium azide to yield compounds[II]a,b that reacted 1,3-dipolarcycloaddition reaction with acrylic acid to give compounds [III]a,b these compounds reacted with methanol led to ester compounds[IV]a,b then reacted with hydrazine to give acid hydrazide [V]a,b . Finally compounds [V]a,b reacted with aromatic aldehydes to product shiff bases derivatives. The compounds characterized by mp. , IR, 1HNMR in addition to mass spectroscopy for some of them the liquid crystals properties were studied by using polarized optical microsco
... Show MoreThe aim of this study was investigating the correlation between elevation of Prolactin levels and the increase of the concentrations of total sialic acids. The study was performed on 149 women consisted of 93 infertile hyperprolactinimic women (patients), age ranged16-38 years old, and 56 normoprolactinemic women as a control group, 18-37 years old. Serum prolactin (PRL) and gonadotroph hormones (Follicle stimulating hormone FSH and Luteinizing hormone LH) were measured using enzymatic immunoassay (EIA) method, resorcinol method for serum total sialic acids (SIA). Patients were divided into four groups, each group represented the level of prolactin of infertile women as follow: G1= (21-30), G2= (31-40), G3= (41-50), and G4= (51-60) ng/mL. S
... Show Morerop simulation models play a pivotal role in evaluating irrigation management strategies to improve water use in agriculture. The aim of this study is to verify the validity of the Aquacrop model of maize under the surface and sprinkler irrigation systems, and a cultivation system, borders and furrows, and for two varieties of Maze (Fajr and Drakma) At two different sites in Iraq, Babylon and Al-Qadisiyah governorates. An experiment was conducted to evaluate the performance of the Aquacrop model in simulating canopy cover (CC), biomass (B), dry yield, harvest index (HI), and water productivity (WP). The results of RMSE, R2, MAE, d, NSE, CC, Pe indicated good results and high compatibility between measured and simulated values. The highest a
... Show MoreA pseudo-slug flow is a type of intermittent flow characterized by short, frothy, chaotic slugs that have a structure velocity lower than the mixture velocity and are not fully formed. It is essential to accurately estimate the transition from conventional slug (SL) flow to pseudo-slug (PSL) flow, and from SL to churn (CH), by precisely predicting the pressure losses. Recent research has showed that PSL and CH flows comprise a significant portion of the conventional flow pattern maps. This is particularly true in wellbores and pipelines with highly deviated large-diameter gas-condensate wellbores and pipelines. Several theoretical and experimental works studied the behavior of PSL and CH flows; however, few models have been suggested to pre
... Show MoreBreast cancer is the most diagnosed form of malignant tumour in Iraqi women. Tamoxifen and trastuzumab are highly effective adjuvant therapy for breast cancer. This study's objectives were to define the patient's belief in tamoxifen or trastuzumab when used as adjuvant therapy and to determine the variation in belief between the two medications in a sample of Iraqi breast cancer patients. The cross-section survey was conducted using the BMQ-Specific questionnaire. Ninety-seven participants (sixty-seven tamoxifen, thirty trastuzumab) participated in this study. The mean of specific-necessity scale for tamoxifen was (3.7) and for trastuzumab (4). The findings showed a high necessity for both medicines, and there were
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