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.
Due to its association with hepatocellular carcinoma and being one of the ten most common malignancies worldwide, hepatitis C viral infection has become a severe public health concern. Therefore, establishing an accurate, reliable and sensitive diagnostic test for this infection is strongly advised. Real-time polymerase chain reaction (PCR) has been created to achieve this purpose. The current study was established to investigate the hepatitis C virus among Iraqi patients with chronic renal failure and to detect the virus immunologically by the fourth generation enzyme-linked immunosorbent assay technique and molecularly by real-time PCR. As a result, out of 50 patients with chronic renal failure undergoing dialysis, 39 patients tes
... Show MoreCholesteryl ester transfer protein gene contains some single nucleotide polymorphisms, which have been associated with serum high-density lipoprotein concentration and other lipoproteins. This study is done for determining of cholesteryl ester transfer protein polymorphism and evaluate its effect on serum lipid profile concentrations in some hyperlipidemic patients compared with healthy subjects in Salah Al-din governorate-Iraq. Blood samples were taken from (90) patients suffering from hyperlipidemia, and (70) samples that were apparently healthy controls. Serum lipid concentrations were measured by enzymatic assays. The polymorphism was genotyped using polymerase chain reaction restriction fragment length polymorphism analysis.&n
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The varied applications of polystyrene in various fields of life led to examining the cause of radiation influence on some rheological behavior of commercial Polystyrene (PS) solution in the chloroform (CHCl3) solvent. Polystyrene grains shape samples were irradiated using the radioactive element Cesium- 137 with (9 µci) activity for 10, 20, and 30 minutes. The viscosity of the polymer solution depends on the concentration and size (i.e. molecular weight) of the dissolved polymer. Experimental data showed that the radiation dose affected the value of viscosity (shear, relative, specific, and reduced). The viscosity value significantly reduced at 10 min radiation dose and when increasing the dose, the viscosity value increased
... Show MoreNanotechnology extends the limits of molecular diagnostics to the nanoscale. This study describes some of the details of how the body interacts with nanoparticles. Biological tests measuring the presence or activity of selected substances become quicker, more sensitive, and more flexible when certain nanoscale particles are put to work as tags. Particular emphasis is placed on the effects of surface changes on body-borne particles, their transport within the body, and the dose-response effect. Other considerations include the definition of "persistent" in the context of therapy, FDA scientific committees, and the need for nanoparticle tracking. In short, there have been dramatic changes in molecular and genetic research findings, as well as
... Show MoreLymphoma is a cancer arising from B or T lymphocytes that are central immune system components. It is one of the three most common cancers encountered in the canine; lymphoma affects middle-aged to older dogs and usually stems from lymphatic tissues, such as lymph nodes, lymphoid tissue, or spleen. Despite the advance in the management of canine lymphoma, a better understanding of the subtype and tumor aggressiveness is still crucial for improved clinical diagnosis to differentiate malignancy from hyperplastic conditions and to improve decision-making around treating and what treatment type to use. This study aimed to evaluate a potential novel biomarker related to iron metabolism,
... Show MoreGenus Salix is among family Salicaceae, distributing in the northern hemisphere. It is represented in Egypt by two species (Salix mucronata and Salix tetrasperma). The classification of Salix at the generic and infra-generic levels is still outstanding. We have agreed to list the Egyptian species of this genus. We collected them during field trips to most Egyptian habitats; fresh and herbarium specimens were subjected to taxonomic revision based on morphological characters; scanning electron microscope (SEM) for pollen grains; isozyme analysis using esterase and peroxidase enzymes and genetic diversity using random amplified polymorphic DNA (RAPD). We recorded that both sexes of S.
Nanocrystalline aluminophosphate AlPO4-5 molecular sieves were synthesized by hydrothermal method (HTS). Synthesis parameters like time and temperature of crystallization were investigated. Type of template (R) and ratio of R/P2O5 were studied also. Characterization of the synthesized AlPO4-5 were done by powder X-ray diffraction (XRD), scanning electron microscopy (SEM/EDX), Fourier transform infrared (FTIR), differential scanning calorimetry-thermogravimetry analysis (DSC-TGA), and N2 adsorption-desorption BET analysis. XRD patterns results showed excellent crystallinity for two types of templates, di-n-propylamine (DPA) and tetrapropyl ammonium hydroxide (TPAOH) f
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