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 paper aims to build a model that supports organizational sustainability by analyzing the correlations and revealing the impact between the two main variables (entrepreneurial leadership) with its dimensions of proactive outlook, risk, and creativity (Van Zyl & Mathur-Helm, 2007), and (organizational sustainability) with its economic, environmental, and societal dimensions (Hansmann et al., 2012). As well as identifying the level of awareness and informing managers in the General Company for the Automotive and Equipment Industry, of the theoretical implications and performance, and its vital importance to society and the surrounding ecological environment, and drawing attention to that and improving performance, and indicatin
... Show MoreThe research aims to verifying the tax exemptions granted in accordance with the Iraqi tax legislations, showing their suitability for basic tax rules, and identifying their role to reduce the tax evasion phenomenon and the negative effects resulting therefrom, which arerepresented by a decrease in the proceeds of tax revenue and therefore leadings to a reduction of public revenues of the state. Also, the research tries to identify the ways to reduce cases of tax evasion due to their reflection positively on the public budgetof the state. The data of the research was collected through two models of questionnaires distributed to a sample of taxpayers from some professions and a sample of the tax administration staff. The research has reac
... Show MoreThe lower Cretaceous sandstones of Zubair and Nahr Umr formations are the main producing reservoirs in Subba oilfield in southern Iraq. Key differences in their petrophysical and depositional attributes exist affecting their reservoir characteristics. The evaluation of well logs and core porosity-permeability data show better reservoir properties in Nahr Formation. The Litho-saturation logs indicate greater thickness of oil-saturated reservoir units for Nahr Unr Formation associated with lower values of shale volume, and higher values of effective porosity. In addition, higher values of permeability for Nahr Umr Formation is suggested by applying porosity-irreducible water saturation cross plot. The reducing reservoir quality of Zub
... Show MoreThe aims of study were identify the Morphological description and histological structure of pancreas gland in the Saw-scaled viper snake, (Echis carinatus scochureki). The study was conducted on 6 snakes collected from the city of Nasiriya in Dhi Qar province, Doped snakes was dissected to isolate the pancreas gland, and the histological slides prepared after samples fixation by fixative solutions, the routine stains Haematoxylin– Eosin were used. Morphological Description study showed that the pancreas gland was compact in type with one lobe, white-pink in colure. The pancreas Located at the level of the Gall bladder associated with it’s caudal side, The spleen is adjacent to pancreas completely in the dorsal side .and duodenum l
... Show MoreObjective: This project aimed to study the morphological description and histological structure of ileum in Iraqi black partridge (
ABSTRACT
The purpose of this research is to investigate the relationship between organizational ethnography and resonant leadership in the University of Kufa, importance of research includes rare of studies that investigated the relationship between organizational ethnography and resonant leadership. Moreover, it comes as an attempt to reduce or bridge the knowledge gap between the variables of the research. As well as try to put the right foundations and appropriate for industry leaders of various Iraqi organizations aimed at profit or service. Based on the random sampling, 450 questionnaires were distributed to employees at the University of Kufa. Only 392 questionnaires were returned. Out of which 104 questionnaires we
... Show MoreSpinach, Spinacia oleracea L is a popular vegetable belonging to the family Chenopodiaceae. This study was concerned with extraction of compounds in Iraqi spinach leaves, preliminary phytochemical evaluation, identification of two biological important flavonols, quercetin and kaempferol in spinach leaves and evaluation of the protective effect of aqueous spinach extract on methotrexate (MTX) induced hepatotoxicity in rats. The percentage yield of extraction procedure, identification of spinach by chemical tests and identification of flavonols by thin layer chromatography (TLC) and High performance liquid chromatography (HPLC) were fully described in this study. The results indicate that the percentage of quarce
... Show MoreThis paper involved the registration of 1,936 cases of infection of the Leishmania tropica parasite observed at hospitals and health centers in Ramadi, Fallujah, Baghdadi, and Hit during 2017. The results revealed that the highest rates of infection were found in Ramadi and Fallujah. The 1-10 years age group recorded the highest rate at 35.5%. There was no significant difference (p ≥ 0.05) between the sexes. December and January saw the highest rate of infection, where the rate in rural townships was found to be 65.5%, higher than in urban regions which saw a rate of 34.4%. Facial lesions were the most prominent area of infection, recorded at a rate of 41.3%. The study also included an examination of 180 rodents (94 mice and 86 black r
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