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 behavior and shear strength of full-scale (T-section) reinforced concrete deep beams, designed according to the strut-and-tie approach of ACI Code-19 specifications, with various large web openings were investigated in this paper. A total of 7 deep beam specimens with identical shear span-to-depth ratios have been tested under mid-span concentrated load applied monotonically until beam failure. The main variables studied were the effects of width and depth of the web openings on deep beam performance. Experimental data results were calibrated with the strut-and-tie approach, adopted by ACI 318-19 code for the design of deep beams. The provided strut-and-tie design model in ACI 318-19 code provision was assessed and found to be u
... Show MoreKnowledge of permeability, which is the ability of rocks to transmit the fluid, is important for understanding the flow mechanisms in oil and gas reservoirs.
Permeability is best measured in the laboratory on cored rock taken from the reservoir. Coring is expensive and time-consuming in comparison to the electronic survey techniques most commonly used to gain information about permeability.
Yamama formation was chosen, to predict the permeability by using FZI method. Yamama Formation is the main lower cretaceous carbonate reservoir in southern of Iraq. This formation is made up mainly of limestone. Yamama formation was deposited on a gradually rising basin floor. The digenesis of Yamama sediments is very important due to its direct
Objective: to evaluate the increase in weight after biological agents and the association of weight gain with the body mass index among a sample of patients attending Baghdad Teaching Hospital Methods: A prospective study is carried out in Baghdad teaching hospital biological units and outpatient clinic of rheumatology for a period of one year starting On April 2015 and ending on March 2016. 120 patients were included in the study 40 psoriatic arthritis .40 ankylosing spondylitis and 40 rheumatoid arthritis Results : The study findings indicate that significance differences are seen regarding weight gain and b
In this work, studying the effect of ethylenediamine as a corrosion inhibitor was investigated for carbon steel in aerated HCl solution in range of 0.1-1N under dynamic conditions, i.e., rotational velocity of 400–1200 rpm in the temperature range 35 – 65 ºC. Weight loss method was employed in absence and presence of the inhibitor as an adsorption type in concentration range 1000 – 5000 ppm using rotating cylinder specimens. The experimental results showed that corrosion rate in absence and presence of inhibitor is increased with increasing temperature, rotational velocity and concentration of acid. It is decreased with increasing inhibitor concentration for the whole range of temperature, rotational velocity and concentrati
... Show MoreSocial determinants of health (SDH) profoundly influence diabetes outcomes; nevertheless, their impact on the Iraqi diabetic population remains under researched. The objectives of this study were To investigate the relationship between particular social determinants of health (SDH) variables namely food and housing insecurity, social support, income, and education and clinical outcomes, including HbA1c levels, medication adherence, and patient satisfaction among Iraqi diabetic patients. A cross-sectional study involving 212 diabetic patients in Iraq was conducted. Participants attending a healthcare facility in Iraq filled out validated questionnaires regarding social determinants of health, medication adherence, and satisfaction. HbA1c rea
... Show MoreBackground: Diabetes mellitus (DM) could be regarded as a set of chronic metabolic disorders which have a common aspect of hyperglycemia. The resistance in the peripheral actions of insulin or impaired insulin secretion could be the reason hepcidin which is a peptide hormone derived from liver, in systemic iron homeostasis is an essential regulator, and its lopsided production participates in the pathogenesis of iron disorders in spectrum. Osteoporosis often accompanies many diseases like ß-thalassemia, hemochromatosis, sickle liver diseases, cell disease and hemosiderosis featured by iron overload, evidences suggest that Iron overload and iron deficiency are suggested by evidences that they affect bone in a negative way, acting
... Show MoreAmis: NAFLD is considered to be the most common cause of liver conditions worldwide. Also, it is a primary reason that leads to coronary artery diseases, limiting blood flow to the heart. Therefore, This study aimed to evaluate the serum level of Nesfatin-1 and its ability to indicate the prognosis of CAD in patients with NAFLD. Material & Methods: one-hundred eighty Individuals were enrolled in the study, including In both genders, blood was collected from each Individual and sent to the laboratory for biochemical tests. Findings: Data from the current study showed a significant increase in Nesfatin-1 in the CAD group and a significant decrease in Nesfatin-1 in the NAFLD group compared to the control group. In addition, there w
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