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 performance of a diesel engine was tested with diesel oil contaminated with glycol at the engineering workshop/Department of Agricultural Machines and Equipment / College of the Agricultural Engineering Sciences at the University of Baghdad. To investigate the impact of different concentrations of glycol on the performance of a diesel engine, an experimental water-cooled four-stroke motor was utilized, with oil containing 0, 100, and 200 parts per million (ppm). Specific fuel consumption, thermal efficiency, friction power, and exhaust gas temperature were examined as performance indicators. To compare the significance of the treatments, the study employed a full randomization des
The performance of a diesel engine was tested with diesel oil contaminated with glycol at the engineering workshop/Department of Agricultural Machines and Equipment / College of the Agricultural Engineering Sciences at the University of Baghdad. To investigate the impact of different concentrations of glycol on the performance of a diesel engine, an experimental water-cooled four-stroke motor was utilized, with oil containing 0, 100, and 200 parts per million (ppm). Specific fuel consumption, thermal efficiency, friction power, and exhaust gas temperature were examined as performance indicators. To compare the significance of the treatments, the study employed a full randomization design (CRD), with three replicates for each treatment at th
... Show MorePatients with renal failure in the final stages undergo the treatment by hemodialysis. Hemodialysis is used to reinstate the intracellular and extracellular fluid environment, by propagation of molecules in solution through a semipermeable membrane along an electrochemical concentration gradient. Blood catching in the dialysis machine and the recurrent phlebotomy may lead to losing about 1-3 g of iron per year. Prohepcidin hormone is an acute phase protein (type II) that plays a major role in the systemic iron irregularities as it is a mediator of anemia in inflammation and regulator of iron metabolism. This study aims to evaluate the effect of hemodialysis on iron hemostasis and its relationship with prohepcidin as an inflammatory mark
... Show More6-(2-benzathiazolyl azo),-3,5-dimethylphenol was formed by grouping the 2- benzothiazole diazonium chloride with 3,5-dimethylphenol. Azo ligand(L) was resolved on the origin by 1H and 13CNMR, FTIR and UV-V is spectral analysis. Complexation of tridentate ligand (L) with Co2+, Ni2+, Cu2+ and Zn2+ in aqueous of ethyl alcohol with a 1:2 metal:ligand, and at ideal pH.. The formation of metal chelates are assigned using flame atomic, absorption, FTIR, and UV-Vis spectral analysis, other than conductivity and magnetic estates. The nature of the metal chelates were carried out by mole ratio and continuous, variation mechanism, Beer's law, followed the rate (0.0001 - 3×0.0001 M) concentration., High molar, absorptivity, for the complex solutions w
... Show MoreBackground: Malaria remains a leading cause of mortality in sub-Saharan Africa (including Sudan). C-reactive protein (CRP) is useful as a marker of severity in malaria. African studies have shown that serum CRP levels correlate with parasite burden and complications in malaria, especially falciparum. However, there are no data on CRP levels in Sudanese malaria patients.
This study aims to evaluate the association between CRP levels with comorbidities, species, and complications of severe malaria
Subjects and Methods: A cross-sectional study enrolled 65 severe malaria patients at Khartoum state hospitals during the period from April to June2021. Manifestations of severe
... Show MoreIn this work, the occurrence conditions of both local Bifurcation and persistence were studied, Saddle-node bifurcation appears near fourth point, near the first point, the second point and the third point a transcritical bifurcation occurred but no pitchfork bifurcation happened near any of the four equilibrium points. In addition to study conditions for Hopf-bifurcation near positive stable point that is the fourth point. Besides discuss persistence occurrence as globally property of the food chain of three species include prey, first predator and top predator with impact of toxin in all species and harvesting effect on the predator’s only. Numerical results for the set of hypothe
Liquid-Liquid Extraction of Cu(II) ion in aqueous solution by dicyclohexyl-18-crown-6 as extractant in dichloroethane was studied .The extraction efficiency was investigated by a spectrophometric method. The reagent form a coloured complex which has been a quantitatively extracted at pH 6.3. The method obeys Beer`s law over range from (2.5-22.5) ppm with the correlation coefficient of 0.9989. The molar absorptivity the stoichiometry of extracted complex is found to be 1:2. the proposed method is very sensitive and selective.
The aim of the study is to assess the risk factors which lead to myocardial infarction and relation to some variables. The filed study was carried out from the 1st of April to the end of Sept. 2005. The Sample of the study consisted of (100) patients in lbn-Albeetar and Baghdad Teaching Hospital. The result of the study indicated the following; 45% of patients with age group (41-50) were more exposed to the disease and there is no significant difference was seen in the level of education, Martial status, weight and height. The result shows that there are significant difference in risk factors like hypertension, cholesterol level in blood and diabetes. When analyzed by T.test at level of P < 0.01 and there are significant difference in smoki
... Show MoreThe study included the investigation of fungi ringed and inventory and Aflatoxins in rice and recorded average temperatures and humidity 22.75 degree Celsius and 13.2% respectively were obtained 1356 isolation innate possible diagnosis 15 species inherent in rice imported back to 8 races represented races b Fusarium , Cladosporium, Aspergillus and Alternaria