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.
Background: Calcium hydroxide and calcium-silicate materials used as direct pulp capping materials. The aims of this in vitro study is to compare among these materials in, the calcium ion release and pH change in soaking water after immersion of materials’ specimens in deionized water. Also Solubility and water sorption of materials’ specimens measured after soaking time. Calcium-silicate materials used were Biodentine, TheraCal and MTA Plus. Materials and methods: Four materials used in this study; Urbical lining (as control group), Biodentine, TheraCal and MTA Plus. Ten discs fabricated from each tested material, by using plastic moulds of 9 mm diameter and 1 mm thickness. Each specimen was immersed in 10 ml of d
... Show MoreThe study aimed at identifying youth and sport forums from planning and leadership point of view and their relation with organizational culture. The researchers used the descriptive method on (140) worker in Baghdad youth and sport forums. A scale was designed for measuring planning and leadership in youth and sport forums as well as designing a scale for measuring organizational culture. After the application of the main experiment, the results showed that both youth and sport forum administration scale and organizational culture scale are appropriate to the study community. Finally the researchers recommended using these scales by workers in youth and sport forums and involving administration mangers in periodical training courses
... Show MoreThe social networking sites have brought about fundamental changes and a qualitative shift in the marketing industry and its strategies. The Iraqi ministries have used this site i.e. Facebook to spread and disseminate values in order to consolidate it in Iraqi society which has witnessed many changes in all aspects of life.
The researcher studies the pages of both ministries to know the values contained in the publications of the pages of these two ministries, the quality of grooming as well as the forms in which these values are marketed.
The researcher uses a survey method and content analysis for the publications of these two pages during the study period starting from January 1, 2
... Show MoreBackground: The demand for esthetic orthodontic appliances is increasing; so the esthetic orthodontic archwires were introduced. Among them, Teflon and Epoxy coated stainless steel archwires. The amount of force available from the archwire depends on the structural properties and susceptibility to corrosion. All metallic alloys are changed during immersion in artificial saliva, chlorhexidine mouthwash andtoothpaste, but their behaviors differ from one type to another. They corrode at different rates, which lead to decrease the amount of force applied to the teeth. This in vitro study was designed to evaluate the corrosion pits in stainless steel archwires coated with Teflon and with Epoxy in dry and after immersion in artificial saliva, chl
... Show MoreComplexes reaction of Fe+2, Cd+2, Hg+2 and Ag+ with the 2-thiotolylurea were prepared in ethanolic medium with the (1:1) M:L ratio yielded a series of neutral complexes. The prepared complexes were characterized using flame atomic absorption, micoelemental analysis (C.H.N), chloride content (Mohr Method) , FT.IR and UV-Vis spectroscopic, as well as magnetic susceptibility and conductivity measurement. From the above data, the proposed molecular structure for Fe+2, Cd+2 and Hg+2 complexes are tetrahedral geometry while Ag+ complex is trigonal structure.
In order to get advanced results, we must stand at the pointsthat have been observed by the trainers that are of significance inthe sport of fencing and concern for capacity optical (traceoptical and precision visual animation), so we must learn some ofthese types of capacity, whichever is more influential in the gamefencing so that they add a new axis to the player to pick andchoose in order to achieve the desired goal and raise the level ofthe game.The study aimed to identify the relationship between the visualtracking and accuracy of visual animated face and the results ofcompetitions Sabre of the other.Used a much more descriptive approach to study relational on asample of players clubs Sabre and the way intentional, whoqualified to the
... Show MoreIn this research, a group of complexes were prepared which were derived from Schiff base ligands, which is called (1E,1'E)-1,1'-(1,2-phenylene)bis(N-(2,4-dichlorophenyl) methanimine) (L) with ortho-phenanthroline (o-phen).The prepared complexes areM(II) [Co(II),Ni(II),Cu(II), Zn(II), Cd(II),and Hg(II)].A range of spectroscopic and technical techniques have been used to characterizethese materials, including:The FTIR, 1H-NMR, LC-Mass Spectrum, UV-Visbale, molar conductance, and magnaticmoment, atomic absorbtion, chlorid contents. Spectral results obtainedare showen that (ortho-phen) and (L) behave as neutral coordinating to the central metal ion by the donatingatoms(N2)of the both compounds. The geometry sha
... Show MoreComplexes of some metal ions ( Mn(I? ) , Co(??) , Ni(??) ,Cu (??) , Zn(I?) , Cd (??) , and Hg(??) ) with 8-hydroxyquinoline (Oxine) and 2- Picoline (2-pic ) have been synthesized and characterized on the basis of their FT-IR. and Uv-visible spectroscopy ,atomic absorption molar conductivity measurements and magnetic susceptibility ,from the results obtained the following general formula has been given for prepared complexes [M (oxine)2 (2-pic)2]where M = M(??) = Mn , Co , Ni , Cu , Zn , Cd , Hg(oxine)- = ionic ligand 8-hydroxyquinolin (oxinato)(2- pic) = 2- picoline
This study aimed at investigating the level of social skills and its relationship with self-regulation among gifted students according to the academic stage and gender. The sample consisted of (417) male and female students at King Abdullah II School for Excellence in Salt, Jordan. Two instruments were used to collect the data; A scale of social skills and a scale of self-regulation. The results revealed that the level of social skills was high among gifted students. There were statistically significant differences in the social skills among gifted students according to their academic stage in favor of the secondary stage and according to their gender in favor of female students. There were statistically signific
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