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.
The physicochemical behaviour of dodecyltrimethylammonium bromide (DTAB) in water and ethanol-water mixture in the presence and absence of ZnSO4 were studied by measuring the conductivity at 298.15 K. The pre-micellar (S1) and post-micellar slopes (S2) were obtained and calculated the degree of dissociation (α) and the critical micelle concentration (cmc). With an increase in ethanol content, the cmc and α of DTAB increased whereas, in the presence of ZnSO4, the cmc and α decreased. By using cmc and α, thermodynamic properties as the standard free energy of micellization ( ) were evaluated. With an increase in ethanol content, the negative values of are decreased indicating less spont
... Show MoreBackground: The final stage of endodontic therapy is complete obturation of the root canal system to provide as perfect as possible at the cementodentinal junction of the apical foramen. The purpose of this in vitro study was to evaluate the sealing ability of injection molded thermoplasticized gutta percha and lateral condensation techniques with and without the use of sealers. Materials and Methods: Forty freshly extracted adult human maxillary central incisors with complete formed apices were utilized in this study. The teeth were randomly divided into four groups for evaluation of the apical seal. Group (1) lateral condensation gutta percha technique without sealer, (2) lateral condensation gutta percha technique with sealer, (3) Inject
... Show MoreThe optimization of artificial gas lift techniques plays a crucial role in the advancement of oil field development. This study focuses on investigating the impact of gas lift design and optimization on production outcomes within the Mishrif formation of the Halfaya oil field. A comprehensive production network nodal analysis model was formulated using a PIPESIM Optimizer-based Genetic Algorithm and meticulously calibrated utilizing field-collected data from a network comprising seven wells. This well group encompasses three directional wells currently employing gas lift and four naturally producing vertical wells. To augment productivity and optimize network performance, a novel gas lift design strategy was proposed. The optimization of
... Show MoreThe Marshlands cover an area of about 24% of the land area of Iraq, which gives it special importance to the country with its resources, resources and human capabilities, and because the conditions of this region are different from other areas environmentally and living necessitates subject to certain design principles achieve sustainable environmental integration to maintain them from For future generations, the idea of research is crystallized by the interest of environmental organizations and urban designers in planning and establishing special laws to exploit the region environmentally, economically and tourism, especially after the current focus of the country's economic revival. T tourism and begin the development
... Show MoreReverse shoulder arthroplasty is an increasingly common surgical intervention. However there are concerns and known limitations in relation to such joint replacement, while novel designs of reverse shoulder prostheses continue to appear on the market. Many claim to offer improvements over older designs but such assertions are difficult to validate when there is no consensus as to how such implants should be tested in vitro or even if such testing is necessary. In order to permit appropriate in vitro testing of reverse shoulder prostheses a unique, multi-station test rig was designed which was capable of applying motion in three axes to test prostheses. The shoulder simulator can apply up to 110° of motion in the flexion–extension and abd
... Show MoreBackground: Worldwide gastric cancer is the fifth most common cancer with poor prognosis. In early stages, it is hard to distinguish gastric cancer from benign gastric diseases, resulting in delayed diagnosis. There is a need to develop a biomarker for differentiating between gastric cancer and benign gastric diseases. Serum cholinesterase is synthesized in liver and released into plasma, and it has an important role in oncogenesis.
Objectives: To determine the correlation between serum cholinesterase activity and gastric cancer, in comparison to benign gastric diseases.
Subjects and Methods: A case control study carried out at Medical City Direct
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Objectives: The present study aims to evaluate effectiveness of educational program the nurses' knowledge towards early prediction of acquired weakness in the intensive care unit.
Methodology: A pre-experimental study design (comparison of two groups), which was achieved through the pre and post-test method for the study sample through the application of an educational program in the intensive care unit of Al-Zahra Teaching Hospital in Kut city, Wasit Governorate. The study was conducted for the period from 28th April 2022 to 15th August 2022 by selecting a purposive (non-probability) sample for this study. The study sample size was (52) nu
... Show MoreAbstract The results showed that after treating <italic>C. albicans</italic> with Artemisinin (0.104 mg/ml) for 3 hours the number of <italic>C. albicans</italic> decreased and affected the morphology hyphae and growth of <italic>Candida</italic> compared with Fluconazole (150 mg/ml) and control (infected mice). The biomarker levels in the tongue showed high levels of MDA and TGFβ (623±1.5pg/ml, 586.1±0.13pg/ml respectively) in (infected mice with fungi). IL-37 was recorded high level (49.21±0.21pg/ml) in (Neoral +Fungi + artemisinin + fluconazole) compared with negative control. The finding biomarker levels in stomach showed high levels of MDA and IL-37 (533.8±1.9, 69.76±0.39pg/ml) in (Neor
... Show MoreThis study aims to answer a significant problem of social sciences and philosophy: How do we construct an institutional reality such as diplomacy with an objective recognizable existence? The study assumes that the ability to build institutional reality is based on our biological capacity, as it takes different forms in all the institutions we construct. The study takes the theory of the American philosopher John Searle as an approach to examining the assumption. The study sums up important findings; cultures, although they share the biological capacity on which they produce institutional realities, differ in the form of the value standards on which the institutional realities are based. The study recommends the need of Arab social resea
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