Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods

 تمت مناقشة إمكانية استخدام مادة حاملة مقترحة جديدة (D) لعقار ديكلوفيناك (فولتارين) باستخدام حسابات ميكانيكا الكم. تم استخدام طرق الحساب (PM3) و (DFT) لتحديد مسار التفاعل لطاقات كسر الرابطة (O-Drug). تم استخدام مجموعات مختلفة الأدوية كحاملات لعقاقير أولية من ديكلوفيناك (في الفراغ كوسط تفاعل) عند الشكل الهندسي التوازني. تضمنت الحسابات التركيب الهندسي وبعض الخواص الفيزيائية، بالإضافة إلى السمية والنشاط البيولوجي وخصائص NLO للدواء مع حوامله، والتي درست باستخدام طريقة HF. تم إجراء العمليات الحسابية بواسطة برنامج .Gaussian 09 تم إجراء المقارنة بين الطاقات الكلية للمواد المتفاعلة وطاقات التنشيط والحالات الانتقالية إلى الحالة النهائية. تهدف العقاقير الأولية المقترحة إلى تحسين خصائص حوامل الديكلوفيناك والحصول على بدائل جديدة للناقلات المعتمدة نظريا.In this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactants, activation energies, and transition states to final products. The suggested prodrugs aim to improve the diclofenac carrier's properties and obtain new alternatives for the approved carriers theoretically

Seismic behavior of a strengthened full scale reinforced concrete building using the finite element modelling approach

In Iraq, the increase in earthquake activity was observed, but most of the existing buildings can still suffer from severe injury or destruction, and therefore can cause major issues. In this paper, we performed numerically analyses by experimental modeling to demonstrate efficiency using final element analysis (FEA) in the development of modern solutions (FEA) in the development of modern solutions to maintain existing structures from the risk of earthquakes. Using ABAQUS software that supports dynamic analysis, and uses this model to use models for several ways to enhance the earthquake center. This model was a large-scale 4 building tested using a doctor dynamic test (PSD). Experimental models were performed by extending RC walls with various connectivity details in existing buildings to comply with gravity design only for this building. The goal of this study was to determine the impact of adding an above RC wall as a way of modernization, including the design of Dowels and their contribution to the new mouse wall's connection to the existing RC buildings. These enhancements are performed by converting the selected compartment to the new inlet wall RC [2]. The result of analysis modeling is 4.11% of the proportion of differences in the X direction in the upper layer displacement of Abaqus software and the experimental test of Elsa results, and 2.15% of the negative direction X is 4.11%. an accurate similarity and exact building modeling. After verification process, three earthquake enhancement methods are used Next analysis

Thermo-hydrodynamic Analysis of Misaligned Journal Bearing Considering Surface Roughness and Non-Newtonian Effects

This paper presents a numerical simulation for the combined effect of surface roughness and non-Newtonian behavior of the lubricant on the performance of misaligned journal bearing. The modified Reynolds equation to include the effect of non-Newtonian lubricant and bearing surface roughness has been formulated. The model accounts for the lubricant viscosity dependence on temperature and shear rate. In order to make a complete thermo-hydrodynamic analysis (THD) of rough surface misaligned journal bearing lubricated with non-Newtonian lubricant, the modified Reynolds equation coupled with the energy, heat conduction equations, the equation related the viscosity and temperature with appropriate boundary conditions have been solved simultaneously. The performance characteristics of the bearing were presented with different roughness parameter for the pressure, temperature, load carrying capacity, misalignment moment and friction force. The computer program prepared to solve the governing equations of the problem has been verified by comparing the results obtained through this work with that published by different workers. It has been found that the results are in a good agreement .The results obtained in the present work showed that the surface roughness characteristics of opposing surfaces and its orientation play an important role in affecting the performance parameters of the bearing. It has been shown that the load in rough aligned journal bearing is higher than that in rough misaligned journal bearing for all surface roughness patterns (γ). An increase in load has been calculated and found to be 29.5% for the bearing with moving roughness while it becomes 32% for the bearing with stationary roughness

Novel triazine-functionalized tetra-imidazolium hexafluorophosphate salt : synthesis, crystal structure and DFT study

Please read abstract in the article.Research data for this article available at: CCDC Cambridge Crystallographic Data Center Crystallographic data (https://www.ccdc.cam.ac.uk/structures/search?id=doi:10.5517/ccdc.csd.ccz83y8&sid=DataCite)Universiti Sains Malaysia (USMhttp://www.elsevier.com/ locate/molstruc2020-12-15hj2020Chemistr

Correlation with renin-angiotensin-aldosterone and glomerular filtration rate in chronic renal failure patients

Background: One of the more significant hormonal systems, the renin-angiotensin-aldosterone system, controls the kidney function, adrenal gland through its effect on the balance of sodium and potassium, blood pressure, fluid volume, and also manages the functions of cardiovascular. Objective: To clarify the interrelationship between renal dysfunction and renin-angiotensin-aldosterone system. Patients and Methods: One hundred samples were collected from December 1, 2022, to February 18, 2023, from Al Shams Medical Laboratories (56 male, and 44) female, age range (of 45-60 years), all of them were volunteers suffering from chronic renal failure in the third stage the average glomerular filtration rate was 35. 70 ± 0.37 125 mL/min/1.73m2. and under conservative treatment. Kidney function test, active renin, angiotensin II, and aldosterone were assessed in the serum of all subjects. The p - value of differences less than 0.05 is measured significant, and uses the statistical package for the social sciences (23) software to calculate the correlation coefficient between various parameters. Results: The result shows relationship between the changes in GFR with creatinine, urea and active renin, the mean GFR showed significant negative correlated with mean creatinine (R = -0.76, p < 0.01. As well as the mean GFR with mean urea (R = -0.64, p < 0.01). The mean GFR also showed significant negative correlated with mean active renin in (R = -0.41, p < 0.01). Also, the mean serum active renin level was significantly positive correlated with mean aldosterone (R =0.33, p < 0.05). Conclusion: Renin enzyme is inversely related to renal dysfunction, so when the glomerular filtration rate decrease, the higher the renin increased, and as a result, the increase in blood pressure in chronic renal failure patients

A review on material analysis of food safety based on fluorescence spectrum combined with artificial neural network technology

Aiming at the problem that it is difficult to achieve rapid and accurate detection of pesticide residues, the artificial neural network method is used to separate the mixed fluorescence spectra in the measurement of acetamiprid pesticide residues, and a fluorescence spectrum that can quickly detect the pesticide residues of acetamiprid on solid surfaces is designed. According to the back-propagation algorithm, the three-layer artificial neural network principle is used to detect the acetamiprid residue in the mixed system of acetamiprid and filter paper with severely overlapping fluorescence spectra. In the range of 340nm~400nm, using the fluorescence intensity values ​​at 20 characteristic wavelengths as the characteristic network parameters, after network training and testing, the recovery rates of acetamiprid concentrations of 40mg/kg and 90mg/kg are 102% and 97%, respectively. The relative standard deviations of the determination results were 1.4% and 1.9%, respectively. The experimental results show that the BP neural network-assisted fluorescence spectroscopy method for the determination of acetamiprid pesticide residues on filter paper has the characteristics of fast network training, short detection period, and high measurement accuracy

Modelling of inactivation of microorganisms in the process of sterilization using high pressure supercritical fluids

Abstract High hydrostatic pressure technology is a relatively new method for the food industry and is considered more as an alternative to traditional storage methods such as thermal processes. Inactivation of spores, models, yeasts, and viruses has been demonstrated by this method. Although issues related to the safety and longevity of food, as well as their legal permits, require extensive case studies, the available experimental findings can be useful in expanding the potential applications of high pressure in the food industry. In this paper, CO2 is used as a fluid. Increasing the pressure in Weibull and log-logistic models from 2.5 MPa to 10 MPa has reduced the processing time from 700 minutes to 70 and 60 minutes, respectively. The log-logistic model in predicting the process of inactivation of microbes compared to the Weibull model has been the lowest, and also the log-logistic model has a suitable ability to predict the shoulder of the chart if the Weibull model does not have this ability and its error is almost high. Increasing the increase in pressure has increased the level of inactivation of Salmonella typhimurium and Listeria monocytogenes, except Listeria monocytogenes at a pressure of 6.05 MPa, which reduced inactivation

One Parameter Composite Semigroups of Linear Bounded Operators in Strong Operator Topology of Schatten Class Cp

For semigroups of linear bounded operators on Hilbert spaces, the problem of being in Cp , 0 Keyword

Manufacturing A Refrigerator with Heat Recovery Unit

This study aims to exploite the rejected heating energy from condenser and benefit from it to reheat the foods and other materials. It can also be employed to improve the coefficient of performance of a refrigerator at the same time by using approximately the same consumption electrical energy used to operate the compressor and refrigerator in general. This idea has been implemented by manufacturing of a refrigerator with using additional part has the same metal and condenser pipe diameters but its surface area does not exceed 40% from total surface area of the condenser and its design as an insulated cabinet from all sides to prevent heat leakage through it and located between the compressor and the condenser. Small electrical fan has been added inside this cabinet to provide a suitable air circulation and a homogenous temperature distribution inside the cabinet space. It is expected that the super heating energy of refrigerant (R134a) which comes out of the compressor would be removed  inside this cabinet and this insist to condensate the refrigerant (cooling fluid) with a rate higher than that used in the normal refrigerator only. Three magnetic valves have been used in order to control the refrigerant flow in state of operation the refrigerator only or to gather with heating cabinet. To measure the temperatures at each process of the simple vapor compression refrigeration cycle, nine temperature sensors at input and output of each compressor, condenser and an evaporator in additional to input of cabinet and inside it and on evaporator surface have been provided. Five pressure gages have been used to measure the value of pressure and compare it for the two states of operation. The consumption of electrical energy  can be calculated by adding an ammeter and a voltmeter and compare between the consumption energy of both states. The obtained results show that there is an improvement in the coeffecient of performance in state of operation the refrigerator with heat recovery cabinet by 20% more than that of the operation of refrigerator only. This improvement is due to the reduction in the condenser exit temperature by 4 to 6 C˚, and the super heat removing process in reheating cabinet. The temperature of the cabinet reachs to 60 C˚ which is a sufficient for the food heating. A small amount of refrigerant pressure reduction due to these additions, and its effect on the preformace of the refrigerator  may be not considerable

Estimation of trace elements in workers at electrical substations and communication towers in Baghdad City

The works on pollution in developing countries indicate a prevalence of trace elements in environment. Electrical stations and cellular communication towers are important sources of pollution that affects the quality of human health. While the electric power generating stations constructed away from cities, the substations are located near the consumers. Because of the lack in information on the effects of electric substations on human health and the abundance of cellular towers in Baghdad we aimed to evaluate the trace elements in the workers at these two facilities since they are on continuous exposure to the underlying pollution. Lead (Pb) and cadmium (Cd) were evaluated in the blood, while copper (Cu), zinc (Zn) and manganese (Mn) were evaluated in the serum of forty workers at electrical substations and forty workers at communication towers and compared with forty healthy people with no attachments to these two facilities. The effect of trace elements on renal and liver function was estimated. The levels of blood Pb, Cd, and Cu were significantly (P&lt;0.05) higher in workers at electrical substations and communication towers compared to control. On the other hand, Zn level was significantly (P&lt;0.05) reduced in electrical substation and communication towers workers compared to control.&nbsp