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.
Complexes of Co(II),Ni(II),Cu(II)and Zn(II) with mixed ligand of 4 tributylphosphine (PBu3) were prepared in aqueous ethanol with (1:2:2) (M:L:PBu3)The prepared
Asthma is a chronic inflammatory disorder of the airways in which many cells and cellular elements play a role. The treatment guidelines recommend theuse of a second controller drug in addition to medium doses of inhaled corticosteroids (ICSs) rather than the use of high doses ICS alone in the treatment of moderate-severe persistent asthma. This study was conducted to compare the clinical efficacy and safety of three treatment regimens in Iraqi patients with moderate-severe persistent asthma.The study included three groups; each group included 15 patients. Patients were administered beclomethasone inhaler alone 1500-2000 μg/day, beclomethasone inhaler 750-1000 μg/day plus oral controlled release aminophylline tablets 450 mg/day or
... Show MoreAutorías: Wafaa Sabah Mohammed Al-Khafaji, Fatimah Hameed Kzar Al-Masoodi, Suadad Ibrahim Suhail Al-Kinani. Localización: Revista iberoamericana de psicología del ejercicio y el deporte. Nº. 3, 2023. Artículo de Revista en Dialnet.
The Objective of the research is to identify the Strategic Vigilance and effect in the Managerial Decision Quality, by knowing the interest of the organization influence the Strategic Vigilance in the Managerial Decision Quality, adopted four dimensions of the Strategic Vigilance is (Environmental Vigilance, Commercial, Competitiveness & Technology) to indicate the extent individually and collectively impact in the Managerial Decision Quality, The questionnaire was used as a main tool to survey the views of a sample of 45 managers, was named Supreme Judicial Council society for research, and the statistical program SPSS, and research found a clear positive impact dimensions Strategic Vigilance in the Manageri
... Show MoreThe corrosion protection of low carbon steel in 2.5 M HCl solution by kiwi juice was studied at different temperatures and immersion times by weight loss technique. To study the determination of the optimum conditions from statistical design in evaluation of a corrosion inhibitor, three variables, were considered as the most dominant variables. These variables are: temperature, inhibitor concentration (extracted kiwi juice) and immersion time at static conditions.
These three variables are manipulated through the experimental work using central composite rotatable Box – Wilson Experimental Design (BWED) where second order polynomial model was proposed to correlate the studied variables with the corrosion rate o
... Show MoreThe first aim of the present study was performed to assay the activity of arginase in sera of women with uterine fibroid.. This study consisted of(50) women with uterine fibroid as patient's group and (30) healthy women as control group. The age ranged between (30-55) years for the two groups. The results showed that highly significant increas (P< 0.0001) in the arginase activity in sera of women with uterine fibroid (7.99± 0.23) I.U/L is found when compared with healthy group (0.52±0.02) I.U/L. The second aim was performed to isolate arginase from sera of women with uterine fibroids. The purification is done by addition of ammonium sulfate, dialysis, gel filtration chromatography by using sephadex G-50 and ion exchange chromatography by
... Show MoreThis study deals with the serviceability of reinforced concrete solid and perforated rafters with openings of different shapes and sizes based on an experimental study that includes 12 post-fire non-prismatic reinforced concrete beams (solid and perforated). Three groups were formed based on heating temperature (room temperature, 400 °C, and 700 °C), each group consisting of four rafters (solid, rafters with 6 and 8 trapezoidal openings, and rafter with eight circular openings) under static loading. A developed unified calculation technique for deflection and crack widths under static loading at the service stage has been provided, which comprises non-prismatic beams with or without opening exposed to flexure concentra
... Show MoreSynthesis And Studies Of Complexes Of Some Elements With 2-Mercaptohiazole (2-HMBT)
The first aim of the present study was performed to assay the activity of arginase in sera of women with uterine fibroid.. This study consisted of(50) women with uterine fibroid as patient's group and (30) healthy women as control group. The age ranged between (30-55) years for the two groups. The results showed that highly significant increase (P< 0.0001) in the arginase activity in sera of women with uterine fibroid (7.99± 0.23) I.U/L is found when compared with healthy group (0.52±0.02) I.U/L. The second aim was performed to isolate arginase from sera of women with uterine fibroids. The purification is done by addition of ammonium sulfate, dialysis, gel filtration chromatography by using sephadex G-50 and ion exchange chromatography
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