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.
Research is a central component of neurosurgical training and practice and is increasingly viewed as a quintessential indicator of academic productivity. In this study, we focus on identifying the current status and challenges of neurosurgical research in Iraq.
An online PubMed Medline database search was conducted to identify all articles published by Iraq-based neurosurgeons between 2003 and 2020. Information was extracted in relation to the following parameters: authors, year of publication, author’s affiliation, author’s specialty, article type, article citation, journal name, journal
In this work, we studied the effect of power variation on inductively coupled plasma parameters using numerical simulation. Different values were used for input power (750 W-1500 W), gas temperature 300K, gas pressure (0.02torr), 5 tourns of the copper coil and the plasma was produced at radio frequency (RF) 13.56 MHZ on the coil above the quartz chamber. For the previous purpose, a computer simulation in two dimensions axisymmetric, based on finite element method, was implemented for argon plasma. Based on the results we were able to obtain plasma with a higher density, which was represented by obtaining the plasma parameters (electron density, electric potential, total power, number density of argon ions, el
... Show MoreCritical buckling temperature of laminated plate under thermal load varied linearly along the thickness, is developed using a higher-order shape function which depends on a parameter ‘‘m’’, which is improved to obtain results for thin and thick plates. Laminated plates’ equations of motion are obtained using virtual work principle and solved for simply supported boundary conditions. Angle and cross laminates thermal buckled mode shapes with different E1/E2 proportion, number of plies, (α2/α1) proportion, aspect ratios, are investigated. It is observed that this shape function gives thermal buckling for thin and thick plates but with m = 0.05 that agree well with other theories and linear distribution of temperature giv
... Show MoreStone columns are widely used globally due to theirversatility and relative wide applicability to treat different soil and foundation situations but much of the research undertaken to date has focused on their use in soft soils. In countries like Iraq the use of stone columns is still limited from a practical point of view, chiefly as many other soil conditions are commonly encountered. These include collapsible soils: soils that are prone to relatively rapid volume compressions (through collapse of metastable fabrics) that occur due to the action of load and/or increases in water content. Recent work has opened up the possibility to use stone columns in these soils by the use of encasement, thereby overcoming the impact of loss of lateral
... Show MoreThe biological effects of pulsed N2-laser on the old world screw-worm fly, Chrysomya bezziana Villeneuve in the pupal stage were investigated. Different laser parameters were involved in this work. The old pupae of 1, 2, 3, 4 and 5 days were exposed to laser radiation during 10, 30 and 60 second with repetition rate 10, 20 and 30 pulse/second. The percent of normal adults emergence (female and male) was investigated. The results showed that the adults emergence was highly decreased as the repetition rate and exposure time increased when the pupae irradiated for 1, 2 and 3 days old as compared with 4 and 5 days. The results also indicated that the pupal period was significantly increased of irradiated pupae for 1, 2, 3 and 4 days old, whi
... Show MoreLinguistic taboos exist in most cultures. Tabooed words are generally being culturespecific
and relating to bodily functions or aspects of a culture that are sacred. Such words are
avoided, considered inappropriate and loaded with affective meaning and failing to adhere to.
Strict rules, often, governing their use and lead to punishment or public shame. These taboo
words can be used as a way of violating social deixis represented by four types of honorifics;
addressee, referent, bystander, and finally setting honorifics. This paper shows how these
taboo words are used in Kenneth Bernard's play La Justice or The Cock that Crew from the
theatre of the Ridiculous as means of violating social deixis in its four types. Th
The bank deposits is fuel banking activity and raw material products for the commercial bank and the basis of its activity and its lifetime So the bank, which seeks to continue the successful development of the volume of cash deposits has translated the work of the bank to meet the needs of different sectors by providing the necessary funding, and from this point of view was the research problem a lack of interest departments of banking services to commercial banks as a means for the development of electronic cash deposits have, and which represents the basis for the supplier commercial bank fund.
Background: Removal of bacteria from the pulp system by instrumentation of an infected root canal, will be significantly reduced the number of bacteria, but it is well documented that instrumentation alone can-not clean and kill all bacteria found on the root canal walls. Antibacterial irrigants are needed to kill the remaining microorganisms. The aims of this study was to assess antibacterial effect of titanium tetrafluoride (TiF4) solution and brewing green tea against root canal bacteria and to compare with sodium hypochlorite and normal saline through microbiological and molecular studies. Materials and methods: Microbiological study was carried out to determine the concentration of titanium tetrafluoride and brewing green tea at which
... Show MoreThe chromatographic behaviour of liquid crystalline compounds benzylidene-p-aminobenzoic acid and 4-(p-methyl benzylidene)-p-aminobenzoic acid as stationary phases for the separation of dimethylphenol isomers was investigated. These isomers were analysed on benzylidene-p-aminobenzoic acid within a nematic range of 169-194 ◦C with a temperature interval of 5 ◦C. Better peak resolution was at a column temperature of 190 ◦C. The analysis was repeated on a 4-(p-methyl benzylidene)-p-aminobenzoic acid column at a nematic temperature of 256 ◦C, which represented the end of the nematic range, and gave the optimum peak resolution. It was found that isomer better separation was obtained at 20% loading for both liquid crystal materials. Other
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