The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.
To evaluate and improve the efficiency of photovoltaic solar modules connected with linear pipes for water supply, a three-dimensional numerical simulation is created and simulated via commercial software (Ansys-Fluent). The optimization utilizes the principles of the 1st and 2nd laws of thermodynamics by employing the Response Surface Method (RSM). Various design parameters, including the coolant inlet velocity, tube diameter, panel dimensions, and solar radiation intensity, are systematically varied to investigate their impacts on energetic and exergitic efficiencies and destroyed exergy. The relationship between the design parameters and the system responses is validated through the development of a predictive model. Both single and mult
... Show MoreThis study investigates the influence of Strategic Consensus (SC) on Organizational Performance (OP), with Strategic Alignment (SA) serving as a mediating variable, within private academic institutions in Iraq. The research utilized scales developed to measure each variable: SC, OP, and SA, all of which are unidimensional. The sample comprised 131 senior participants, including deans and faculty council members, with questionnaires distributed across three institutions: Dijla University College (35 respondents), Baghdad College of Economic Sciences (31 respondents), and the University of Uruk (65 respondents). Data analysis employed various statistical techniques, including normality testing, confirmatory factor analysis, descriptive statis
... Show MoreFlexure members such as reinforced concrete (RC) simply supported beams subjected to two-point loading were analyzed numerically. The Extended Finite Element Method (XFEM) was employed for the treatment the non-smooth h behaviour such as discontinuities and singularities. This method is a powerful technique used for the analysis of the fracture process and crack propagation in concrete. Concrete is a heterogeneous material that consists of coarse aggregate, cement mortar and air voids distributed in the cement paste. Numerical modeling of concrete comprises a two-scale model, using mesoscale and macroscale numerical models. The effectiveness and validity of the Meso-Scale Approach (MSA) in modeling of the reinforced concrete beams w
... Show MoreWhenever, the Internet of Things (IoT) applications and devices increased, the capability of the its access frequently stressed. That can lead a significant bottleneck problem for network performance in different layers of an end point to end point (P2P) communication route. So, an appropriate characteristic (i.e., classification) of the time changing traffic prediction has been used to solve this issue. Nevertheless, stills remain at great an open defy. Due to of the most of the presenting solutions depend on machine learning (ML) methods, that though give high calculation cost, where they are not taking into account the fine-accurately flow classification of the IoT devices is needed. Therefore, this paper presents a new model bas
... Show MoreThe distress of moisture induced damage in flexible pavement received tremendous attention over the past decades. The harmful effects of this distress expand the deterioration of other known distresses such as rutting and fatigue cracking. This paper focused on the efficiency of using the waste material of demolished concrete to prepare asphalt mixtures that can withstand the effect of moisture in the pavement. For this purpose, different percentages of waste demolished concrete (0, 10, 20, 30, 50, 70 and 100) were embedded as a replacement for coarse aggregate to construct the base course. The optimum asphalt contents were determined depending on the Marshall method. Then after, two parameters were founded to evaluate the moisture
... Show MoreThis study investigates the constructs and related theories that drive social capital in energy sector from the intention perspectives. This research uses theories of 'social support' and 'planned behaviour' alongside satisfaction and perceived value to propose a research model that drives social capital for energy sectors in Malaysia. The model reveals that the Theories of Planned Behaviour (TPB) and Social Support Theory (SST) alongside satisfaction and perceived value factors promote social capital development in energy sectors. Using PLS-SEM to analyse data gathered from energy sector employees in Malaysia, this research demonstrates that social capital is present when there is trust and loyalty among the users and positively effects en
... Show MoreUtilizing the Turbo C programming language, the atmospheric earth model is created from sea level to 86 km. This model has been used to determine atmospheric Earth parameters in this study. Analytical derivations of these parameters are made using the balancing forces theory and the hydrostatic equation. The effects of altitude on density, pressure, temperature, gravitational acceleration, sound speed, scale height, and molecular weight are examined. The mass of the atmosphere is equal to about 50% between sea level and 5.5 km. g is equal to 9.65 m/s2 at 50 km altitude, which is 9% lower than 9.8 m/s2 at sea level. However, at 86 km altitude, g is close to 9.51 m/s2, which is close to 15% smaller than 9.8 m/s2. These resu
... Show More2-hydrazinylbenzo[d]thiazole compound [1] is produced from reaction of 2-mercapto-benzothiazole with hydrazine hydride in ethanol. Compound [1] reacted with maleic anhydride in DMF to produce (Z)-4-(2-(benzo[d] thiazol-2yl) hydrazinyl)-4-oxobut-2-enoic acid [compound (2)]. While the treatment of compound [2] with the ammonium persulfate (NH4)2S2O8 (as the initiator) in order to produce compound [3], then compound [3] reacted with thionyl chloride in benzene to produce compound [4], finally compound [4] reaction with various drugs: cephalexin, amoxicillin, sulfamethizole, elecoxib obtained polymers [5–8]. The structure of synthesized compounds identified by spectral data: fourier transform infrared (FTIR) and proton nuclear magneti
... Show MoreThe effect of 5555 strategy on reading comprehension among 4th preparatory students Assist. Prof. Dr. Hassan Khilbas Hammadi College of Education Ibn Rushd – The University of Baghdad Assistant Lecturer. Waleed Khaled Talib Directorate – General For Education Province Of AL - Anbar The purpose of study is to identify the effect of 5555 strategy on reading comprehension among 4th preparatory students. To do this, null hypothesis was postulated. The author hypothesize that there is no a statistically significant difference at (0.05) level between experimental group's scores who study reading comprehension subject following the 5555 strategy and control group's scores who study the same subject following the traditional method in readin
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