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.
Abstract
The current research tested the interactive role between the workplace fun and the leadership virtuousness in the organizational brilliance, in a sample of the teaching staff at the University of Kufa reached (325 staff) out of (2069) professor. The research based on hypothesis model which reflect the research hypotheses from main variables presented the leadership virtuousness (optimism, forgiveness, trust, compassion and integrity) for moderating affect with the workplace fun (fun activities, Coworker socializing, manager support for fun). The organizational brilliance will increase in case of providing sub-variables which (leadership brilliance, service & innovation brillianc
... Show MoreBackground: Dyslipidemia is defined as an abnormally high level of various lipids in the blood. It is considered a major risk for atherosclerosis and coronary artery disease. Genetic susceptibility can have a significant influence on the development and progression of dyslipidemia. ApoB-100 R3500Q mutation and ApoE variants are among those genetic risks for dyslipidemia. This study aims to assess the possible contribution of ApoB and ApoE variants on lipid profile among a group of early-onset ischemic heart disease (IHD) patients in comparison to a group of controls. Methods: Forty patients with dyslipidemia and early-onset IHD without chronic conditions likely to cause derangement of lipid levels were recruited to this case-control study
... Show MoreThis study aimed to show the histological changes that 0ccured in Culex pipiens pipiens larvae and adults infected with Beauveria bassiana . The 4th instar larvae and adult mosquitoes were infected with B.bassiana in 10-4 spore/ml dilution, after 96 hours histological section was studied showing that the fungi infected all the body parts specially Cuticle , Epiderms, fat bodies and midgut. After 120 hours of exposure to the fungi the insect have a white appearance and covered with a thick coat of hyphea. Thus study shows biological control of B .bassiana on mosquitoes.
It has been revealed previously that chronic liver disease (CLD) may be associated to hormonal fluctuations. The current study, therefore, aimed to evaluate some hormones in CLD patients compared with non-CLD individuals. This case control study was conducted at Gastroenterology and Hepatology Teaching Hospital, Medical city, Baghdad, Iraq during December 2021 to May 2022. One hundred and twenty male patients with CLD (age:14-75 years) and 120 control males (age: 24-70 years) were involved in this study. Serum samples were taken from all individuals and were then analysed for many tests which included hormones (Cortisol, testosterone, prolactin, insulin and thyroid stimulating hormone TSH); biochemical analysis (Prothrombin time
... Show MoreExperimental work has been performed on three capillary tubes of different lengths and diameters using R-12 and R-134a. The test also studies the effect of discharge and speed of evaporator fan. The results clearly showed that refrigerant type and discharge significantly influence the temperature drop across the capillary tube. While the speed of evaporator fan has small effect. Experimental results showed that the temperature gradient for the two refrigerants are the same, but after approximatly one meter the temperature gradient of R-134a is steeper than R-12.
Four mixed ligand complexes were prepared from 1,10-phenanthroline (Phen), 5-chlorosalicylic acid (CSA), and anthranilic acid (Anthra) dissolved in aqueous ethanol at a ratio of (1:1:1:1) M: Phen:CSA: Anthra, M(II)= Cu, Zn, Cd, and Hg. The prepared compounds were analyzed by flame atomic absorption, FT—IR, UV-Vis, and spectroscopic methods, as well as conductivity measurements and magnetic properties. After analyzing the prepared compounds using the acquired data, the complexes formed by mixing ligands were concluded to adopt an octahedral geometry. That study has been conducted to test the inhibitory effectiveness of the complexes (1,10-Phenanthroline (Phen), 5-Chlorosalicylic acid (CSA), Na[Cu(Phen)(CSA)(Anthra), Na[Zn(Phen)(CSA)(Anthr
... Show MoreObjective: To evaluate biomarkers of insulin resistance and acute phase reactants in obese, overweight and lean subjects and investigate the associations among those biomarkers. Methodology: This cross sectional study included 158 subjects who were stratified into three groups. Group1 comprised 53 obese patients (BMI≥ 30 kg/m2); group 2 were 54 overweight subjects, and group 3 had 51 healthy lean (BMI
Colonialism radically transformed the cultures of colonized peoples, often rupturing Indigenous traditions and folklore. Whether creating colonial discourse, promoting orientalist literature, advocating western educational institutions, or through biased media representations, imperial powers systematically oppressed Indigenous and Native peoples. Subjugated communities, however, created, and still form postcolonial discourse from their knowledge systems. This discourse insists on Indigenous and Native culture as central to Indigenous and Native peoples identity. This study examines the postcolonial literature of three groups: Kānaka Maoli, African Americans, and Iraqis. The scope of this dissertation scrutinizes how folklore is employed
... Show MoreMultimedia is one of the most important elements of modern educational media and must be used in educational websites in order to disseminate knowledge on a large scale and should be used to provide scientific information to all, as the current research tried to explore the possibilities of employing them in the design of educational websites and highlight their role in promoting the scientific aspects of the user. This study included four axes, the first of which was devoted to the introduction which includes the problem of research, its importance, objectives and its objective, temporal and spatial limitations, which were limited to the study of the main pages of Arabic educational websites published in 2019. The second axis contained th
... Show MoreThis paper experimentally investigated the dynamic buckling behavior of AISI 303 stainless steel aluminized and as received intermediate columns. Twenty seven specimens without aluminizing (type 1) and 75 specimens with hot-dip aluminizing at different aluminizing conditions of dipping temperature and dipping time (type 2), were tested under dynamic compression loading (compression and torsion), dynamic bending loading (bending and torsion), and under dynamic combined loading (compression, bending, and torsion) by using a rotating buckling test machine. The experimental results werecompared with tangent modulus theory, reduced modulus theory, and Perry Robertson interaction formula. Reduced modulus was formulated to circular cross-
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