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.
Abstract :H.pylori is an important cause of gastric duodenal disease, including gastric ulcers, Mucosa-associated lymphoid tissue (MALT), and gastric carcinoma. biosensors are becoming the most extensively studied discipline because the easy, rapid, low-cost, highly sensitive, and highly selective biosensors contribute to advances in next-generation medicines such as individualized medicine and ultrasensitive point-of-care detection of markers for diseases. Five of ten patients diagnosed with H.pylori ranging in age from 15–85 participated in this research. who [gastritis, duodenitis, duodenal ulcer (DU), and peptic ulcer (PU)] Suspected H.pylori colonies w
... Show MoreThe aim of the research is to find out the effect of the SPAWN strategy on the life skills of second-intermediate-grade students. This study stage represented the research community within the intermediate and secondary governmental daytime schools affiliated with the Directorate of Education of Diwaniyah. The experiment was applied in Al-Razai Intermediate School on a sample of second-grade intermediate students, including 66 students distributed into two groups: (32) students within the experimental group and (34) students within the control group. The two groups were equivalent with a number of variables (chronological age, intelligence test, previous information test, life skills scale). The results indicated that the two groups were
... Show MoreAmong a collection of leafhoppers from Erbil Province in Kurdistan/Iraq, a new species of the genus Arboridia Zakhvatkin, 1946 was designated and described here as a new species to the science. The erection of this species was mainly built on the external characters included the male genitalia. Sites and dates of collections so as the host-plants were verified.
In this work, metal oxide nanostructures, mainly copper oxide (CuO), nickel oxide (NiO), titanium dioxide (TiO2), and multilayer structure, were synthesized by the DC reactive magnetron sputtering technique. The effect of deposition time on the spectroscopic characteristics, as well as on the nanoparticle size, was determined. A long deposition time allows more metal atoms sputtered from the target to bond to oxygen atoms and form CuO, NiO, or TiO2 molecules deposited as thin films on glass substrates. The structural characteristics of the final samples showed high structural purity as no other compounds than CuO, NiO, and TiO2 were found in the final samples. Also, the prepared multilayer structures did not show new compounds other than th
... Show MoreThis study is aimed to Green-synthesize and characterize Al NPs from Clove (Syzygium aromaticum
L.) buds plant extract and to investigate their effect on isolated and characterized Salmonella enterica growth.
S. aromaticum buds aqueous extract was prepared from local market clove, then mixed with Aluminum nitrate
Al(NO3)3. 9 H2O, 99.9% in ¼ ratio for green-synthesizing of Al NPs. Color change was a primary confirmation
of Al NPs biosynthesis. The biosynthesized nanoparticles were identified and characterized by AFM, SEM,
EDX and UV–Visible spectrophotometer. AFM data recorded 122nm particles size and the surface roughness
RMs) of the pure S. aromaticum buds aqueous extract recorded 17.5nm particles s
Nitrogen dioxide NO2 is one of the most dangerous contaminant in the air, its toxic gas that cause disturbing respiratory effects, most of it emitted from industrial sources especially from the stack of power plants and oil refineries. In this study Gaussian equations modelled by Matlab program to state the effect of pollutant NO2 gas on area around Durra refinery, this program also evaluate some elements such as wind and stability and its effect on stacks height. Data used in this study is the amount of fuel oil and fuel gas burn inside refinery at a year 2017. Hourly April month data chosen as a case study because it’s unsteady month. After evaluate emission rate of the all fuel and calculate exit velocity from
... Show MoreObjective(s): To determine the impact of instructional intervention program upon psychological health status for
women who undergo chemotherapy after mastectomy
Methodology: The sample consisted of (100) women, (50) considered as study group, and another (50) the control
group. A pre test was done for both groups (study and control), and then the study samples were exposed to an
instructional intervention and three-dimensional post tests and the length of time between each test 21 days in
the Institute and Hospital of Radiation and Nuclear Medicine. The questionnaire composed of three parts, first,
demographic information; include (age, educational level, type of family, occupation, marital status, and adequacy
of mo