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 current study was designed to compare some of the vital markers in the sera of diabetic and neuropathy patients via estimating Adipsin, Fasting blood Glucose(FBG), Glycated(HbA1c) hemoglobin, Homeostasis Model Assessment Index (Homa IR ), Cholesterol, High density lipoprotein (HDL), Triglycerides (T.G), Low-density, and lipoprotein (LDL), Very Low Density Lipoprotein (VLDL), in sera of Iraqi patients with diabetes and neuropathy. A total of ninety subjects were divided into three groups: group I (30 diabetic with neuropathy males) and group II (30 diabetic males without neuropathy), and 30 healthy sujects were employed as control group. The results showed a significant decline in Adipsin levels (p>0.05) in neuropathy, T2DM g
... Show MoreThe aim of the present research is to study different protein fractions in sera of children and adolescent with β –thalassemia major and minor and to compare the results with that of healthy control.One hundred fifty children and adolescents were enrolled in this study,including 50 patients with β- thalassemia major , 50 patients with β- thalassemia minor as pathological control group and another apparently 50 healthy individuals as a control group. The age of all studied groups ranged from (4-18)years.Total protein, albumin and immunoglobulins were estimated in sera of all subjects. A Significant decrease was found in the total protein and albumin&nb
... Show MoreThis paper deals with a preliminary survey helminth parasites of the black partridge. Francolinus francolinus arabistanicus in Baghdad area, middle of Iraq. It was found that the bird was infected with the cestodes Cotugnia digonopora and Raillietina tetragona with infection rates of 61.9% and 4.8% respectively, and the nematodes Heterakis gallinarum and Paroneoccrca rouss-lotti with infection rates of 4.8% and 19% respectively. Some important measurements, distribution and occurrence according host-sex of each parasite were provided along with some remarks on parasites biology.
The influence of the grounded electrode area on the ignition voltage in capcitively coupled radio frequency discharge at 13.56 MHz in argon gas is studied experimentally. The results indicate a systematic decrease of the breakdown voltage with increasing grounded electrode area for the same pd value. Results show that the secondary ionization coefficient γ increases with the increase of grounded electrode area. Furthermore, results also the discharge current at the breakdown voltage increases almost linearly with the increase of electrode area suggesting an almost constant current density.
<span lang="EN-US">Diabetes is one of the deadliest diseases in the world that can lead to stroke, blindness, organ failure, and amputation of lower limbs. Researches state that diabetes can be controlled if it is detected at an early stage. Scientists are becoming more interested in classification algorithms in diagnosing diseases. In this study, we have analyzed the performance of five classification algorithms namely naïve Bayes, support vector machine, multi layer perceptron artificial neural network, decision tree, and random forest using diabetes dataset that contains the information of 2000 female patients. Various metrics were applied in evaluating the performance of the classifiers such as precision, area under the c
... Show MoreEnterobius vermicularis infection is considered as one of the important causes of anaemia and malnutrition among children. This topic has recently received an increased amount of attention. The objective of this study is to evaluate the demographical, anthropometrical, nutritional, and haematological status of E. vermicularis infection among children. This study was conducted in Al Diwaniyah province, south of Iraq, for the period of October 2020 to the end of January 2021. The study included 122 children from both genders (males, n= 61, and females, n=61) and their ages ranged between 1 and 14 years. Nutritional status, body mass index (BMI), BMI percentile, and weight- for- age Z score were evaluated for some particip
... Show MoreImproving in assembling technology has provided machines of higher evaluation with better resistances and managed behavior. This machinery led to remarkably higher dynamic forces and therefore higher stresses. In this paper, a dynamic investigation of rectangular machine diesel and gas engines foundation at the top surface of one-layer dry sand with various states (i.e., loose, medium and dense) was carried out. The dynamic investigation is performed numerically by utilizing limited component programming, PLAXIS 3D. The soil is accepted as flexible totally plastic material submits to Mohr-Coulomb yield basis. A harmonic load is applied at the foundation with amplitude of 10 kPa at a frequency of (10, 15 and 20) HZ and se
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