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.
Seven leafhoppers (Cicadeilidae). and one plantboppei (Delpbacidae), Homoptera were identified from a one year operated light trap at the College of Agiculture farm in Abu¬Ghraib. The leafhoppers were: Balclutha hortensis Lind.; B. rufaofasciata Merine.; psammctettix alien us Dahlbem.; P. striatus L.; Extianus capicola.; Neoaliturus haematoceps H. R.; and Orozius albicnctus Dist. The planthopper was Sogatella vibix Haupt. one year records of their populations, indicated that B. rufofasciata occured during the fall from October 10 until December 18; E. capicola from October 24 until November 21 and again in the summer from March to October. The others occured only during the summer, from the end of March and early April until Mid-Septemb
... Show MorePemphigus vulgaris is an autoimmune disease of the skin and mucous membrane. Renal transplantation is a common procedure in
To study the frequency of skin tumors and infections in patients with pemphigus vulgaris compared with renal transplant recipients and normal controls.
One hundred kidney transplant recipients, their ages ranged from 14 to 70 (46.65 ± 4.74) years
Gestational diabetes mellitus is glucose intolerance of varying degree with onset or first detection duringpregnancy,it can causelong and short term morbidities in both the mother and the child, such as shoulder dystocia,preeclampsia, and high blood pressure. The most powerful endogenous vasoconstrictor peptide, urotensin II, andits receptor are involved in the etiology of gestational diabetes mellitus.Aim of the study: The study’s goal was to see if there is a link between Urotensin II levels and insulin resistancein pregnant women with gestational diabetes.Patients and method: A case-control study that was conducted in obstetrics and gynecology department atBaghdad Teaching hospital from the first of January 2019 to the end of D
... Show MoreBackground: Coronary Artery Disease (CAD) is one of the largest causes of mortality worldwide. Clopidogrel, antiplatelet drug, has been widely used for management of CAD. The current study aimed to investigate the effect of clopidogrel on the oxidative stress in CAD patients. Methods: One hundred CAD patients, who were followed-up for 5 days after receiving clopidogrel, and 50 healthy volunteers were included in this study. Parameters include catalase (CAT), total antioxidant capacity (TAC), total oxidant capacity (TOC), total protein, albumin, and globulins were determined before and after treatment with clopidogrel. Results: CAT, TAC, and Tp were significantly decreased (P<0.0001) in CAD patients compared to healthy control and
... Show MoreThe study aimed to identify Human Papillomavirus (HPV) and its genotypes prevalent among Iraqi women. They collected 89 cervical swab samples from diagnosed patients at Baghdad Teaching Hospital's Early Detection Clinic. Using PCR technique on 19 samples, they found HPV16 (57.89%) and HPV6 (10.52%) genotypes, while HPV-11, 18, and 45 were absent. HPV 16 and HPV 6 were common in cervical cancer among Iraqi women. Sequencing revealed nucleic acid variants in HPV-6 (124A>C) and HPV-16 (225G>T) E6 genes, resulting in silent effects on the encoded protein. These changes didn't alter amino acid residues (p.74I= and p.L117=). Phylogenetic analysis showed substantial distances between their samples and other viral types, indicating di
... Show Moreproblems with its unobvious effect on scientific creativity and information. Problem solving is one of main goals of researchers because it develops their right logical thinking methods. The present study aims at measuring logical thinking among female it structures in the university mea swing problem solving among them ,identifying statically differences significance in logical thinking among female instructors in the university according to (Specialization Variable), identifying differences significance in problem Solving among female instructions in the university according to ( Specialization Variable) and identifying the Correlation between logical thinking and problem solving among female instructors in the university. The sample c
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