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.
Breast cancer (BC) is the most common malignant tumor in women and the leading cause of cancer deaths worldwide. This work was conducted to estimate the roles of oxidative stress, vitamin B12, homocysteine (HCY), and DNA methylation in BC disease progression. Sixty BC patients (age range 33–80 years) and 30 healthy controls were recruited for this study. Patients with BC were split to group 1 consisted of stage II BC women (low level), and group 2 consisted of patients in stages III and IV (high level). Malondialdehyde (MDA), glutathione peroxidase 3 (GPX3), HCY, and vitamin B12 levels in the study groups were measured. Also, the 5-methylcytosine (5mC) global DNA methylation levels were evaluated. The results showed a significant
... Show MoreSamples of the ovary and uterus of local breed cats used to investigate the histological, histometrical and hormonal features. The paraffin embedding technique was used for processing of tissue that stained by hematoxyline and eosin stain, and massons trichrom stain. Ovary of at proestrus or oestrus phases composed of outer cortex that covered by cuboidal germinal epithelium and inner medulla. Tunica albuginea composed of a thin layer of characterized by fusiform stromal cells. The cortex content groups of Oogonial cells, numerous primordial follicles, little primary, secondary and tertiary follicles in addition for 1-2 follicular cysts and mature corpus letium. In pregnant cat the thickness of ovarian cortex was significantly incre
... Show MoreAbstract: New copper(II) complexes with mixed ligand benziloxime (BOxH) and furfural-dehydeazine (FA) using classical (with and without solvent) and microwave heating methods have been prepared. The resulting complexes have been characterized using physico-chemical techniques. The study suggested that the ligands formed neutral complexes had general formulas [Cu(FA)(BOXH)(Ac)2] and [Cu(FA)(BOX)(OH)] in neutral (or acidic) and basic medium, respectively. Accordingly, hexa-coordinated mono-nuclear complexes have been investigated by this study and having distorted octahedral geometry. The effect of laser have been studied on solid ligands and solid complexes, no effect have been observed on most compounds through the results of melting poin
... Show MoreFive new ceftazidime derivatives were designed and synthesized in an attempt to improve the acid stability and may increase the spectrum of ceftazidime. The synthesized compounds included; Schiff base of ceftazidime (compound 1), ceftazidime lysine amide Schiff base (compound 2), ceftazidime lysine amide (compound 3), ceftazidime-di-lysine amide Schiff base (compound 4) and ceftazidime-di-lysine amide (compound 5). New ceftazidime derivatives were successfully prepared characterized and identified using spectral and elemental microanalysis (CHNS) analyses and the results comply with the calculated measurements.
Compounds 1 and 2 were subjected to a stability study in phosphate buffer (0.2M, pH 7.4) and in KCl/HCl buffer (0.
... Show MoreInthis study new derivatives of Schiff bases and nucleoside analogues have been synthesized from the starting material D-glucose after a series of reactions. Derivative 1 was prepared from D-glucose then react with P-bromoacetophenone gave derivative 2 was reacted with dimethyl sulfoxide and acetic anhydride for dehydration a molecule of water gave 3. The spiro ring was prepared at 3-position from the reaction of 3 derivative with 1-phenyl-2–thioureagave 4. The protection group at 1 position was removed by using acetic acid fllowed by periodate oxidation to obtain 6. Reaction of 6 with hydrazide derivative at once and dtriazole derivative at another gave 8 and 9 respectively. Compound 6 was reduced to gave derivative 7. The 1-hydroxylgrou
... Show MoreThis research investigates the type and the significant relationship between roaming management and self-efficacy and its impact on excellence in providing hotel service. To achieve this, the applied approach was adopted through A questionnaire was designed and developed for the collected data. It has consisted of three parts. The firsts section included nine questions to measure the dimensions of management by roaming. The second section includes nine questions to measure the effectiveness of the two employees. The last section includes 12 questions to measure the excellence of the hotel service. The research sample included 43 employees' responding to this
... Show MoreIn this research prepared two composite materials , the first prepared from unsaturated polyester resin (UP) , which is a matrix , and aluminum oxide (Al2O3) , and the second prepared from unsaturated polyester resin and aluminum oxide and copper oxide (CuO) , the two composites materials (Alone and Hybrid) of percentage weight (5,10,15)% . All samples were prepared by hand layup process, and study the electrical and thermal conductivity. The results showed decrease electrical conductivity from (10 - 2.39) ×10-15 for (Up+ Al2O3) and from (10 - 2.06)×10-15 for (Up+ Al2O3+ CuO) .But increase thermal conductivity from( 0.17 - 0.505) for (Up+ Al2O3) and from (0.17 - 0.489) for (Up+ Al2O3+ CuO).
Many researchers consider Homogeneous Charge Compression Ignition (HCCI) engine mode as a promising alternative to combustion in Spark Ignition and Compression Ignition Engines. The HCCI engine runs on lean mixtures of fuel and air, and the combustion is produced from the fuel autoignition instead of ignited by a spark. This combustion mode was investigated in this paper. A variable compression ratio, spark ignition engine type TD110 was used in the experiments. The tested fuel was Iraqi conventional gasoline (ON=82).
The results showed that HCCI engine can run in very lean equivalence ratios. The brake specific fuel consumption was reduced about 28% compared with a spark ignition engine. The experimental tests showed that the em
... Show Moreيعد العلاج الحركي من الوسائل العلاجية التأهيلية من الوسائل المهمة الامنة لأنها تؤمن على حياة الانسان بكافة شؤونه وتعد التمرينات التأهيلية اسلوبا فعالاً وطبيعياً لا تعرض المريض الى مضاعفات على وظائف الجسم الاخرى لأنها خالية من اي دواء كيمياوي ضار ، كما استخدمت تقنيات حديثة في العلاج الطبيعي بشكل واسع معد حسب اسس علمية منها تمرينات (Core) التي تساعد في تخفيف الالام بالانزلاق الغضروفي للفقرة الرابعة والخا
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