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.
This study analyzes how to make use of the resources in the marshlands of Iraq and how to utilize them, especially after the water returns to these areas and they are revitalized. We take an example of AL- Saheen Marsh and plan an ideal tourist resort there. This example can further expand to include other parts of the marshlands. The resort will utilize the local environment and tourist characteristics as it will have a feel and architectural resemblance to the houses and buildings that are currently built there. In addition the transportation methods will be the same as those used by the locals. Yet the resort will still posses all the facilities required by a modern tourist resort that includes all the services that will make
... Show MoreBackground: Insulin resistance is associated with metabolic syndrome , type 2 diabetes and representing a risk factor for cardiovascular disease . This relationship may be modulated to some extent by age related changes in sex hormone status.. In particular, reduced total testosterone (TT) levels have been associated with insulin resistance and subsequent risk for developing type 2 diabetes. Aim of study: we examined whether low total testosterone level were associated with insulin resistance in young adult men. Methods: a total of 83 men (young adult men) divided into 2 group : (group1 ) 49 men with a risk factor for insu
... Show MoreCarbonized nonwoven nanofibers composite were fabricated using the electrospinning method of a polymeric solution composite followed by heat treatment including stabilization and calcination steps. The spun polymeric solution was a binary polymer mixture/organic solvent. In this study, two types of polymers (Polymethylmethacrylate (PMMA) and Polyethylene glycol (PEG)) were used separately as a copolymer with the base polymer (Polyacrylonitrile (PAN)) to prepare a binary polymer mixture in a mixing ratio of 50:50. The prepared precursor solutions were used to prepare the precursor nanofibers composite (PAN: PMMA) and (PAN: PEG). The fabricated precursors nonwoven fibers composite were stabilized and carbonized to produce carbon nonw
... Show MoreBackground: Polymorphisms in the TNF-α gene affect the development and progression of rheumatoid arthritis. Objective: To investigate the associations between (-806 T/C) and (-857 T/C) SNPs with rheumatoid arthritis severity and susceptibility in a sample of Iraqi patients. Methods: A case-control study was conducted in Baghdad, Iraq. Twenty healthy controls and 63 patients confirmed to be newly diagnosed with rheumatoid arthritis were included. Those are divided into two groups (patients and controls), and the patients were further subdivided into severe and mild-moderate groups. Samples from those participants were analyzed for clinical and inflammatory parameter measurements. Genotyping by the Sanger method was performed to stu
... Show MoreThe data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2 ) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2- [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal (II) coordination compounds, [M(L2 )2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks wh
... Show MoreThe 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 MoreThis paper investigates an effective computational method (ECM) based on the standard polynomials used to solve some nonlinear initial and boundary value problems appeared in engineering and applied sciences. Moreover, the effective computational methods in this paper were improved by suitable orthogonal base functions, especially the Chebyshev, Bernoulli, and Laguerre polynomials, to obtain novel approximate solutions for some nonlinear problems. These base functions enable the nonlinear problem to be effectively converted into a nonlinear algebraic system of equations, which are then solved using Mathematica®12. The improved effective computational methods (I-ECMs) have been implemented to solve three applications involving nonli
... Show MoreGastroesophageal reflux disease (GERD) is a prevalent clinical condition, that affects millions of individuals worldwide. Objective: To assess the level of soluble HLA-E (sHLA-E) as a biomarker in the diagnosis and immunopathogenesis of GERD patients. Methods: The case-control prospective study included 40 GERD patients who were consulted at the Gastroenterology Unit of AlKindy Teaching Hospital, as along with 40 healthy control subjects. The study period extended from January 2023 to May 2024. Blood was drawn from both groups and serum was separated to assesssHLA-E using a sandwich enzyme-linked immunosorbent assay (ELISA) kit. Results: There was a statistically significant difference in sHLA-E levels between GERD patients and healthy cont
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