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.
The addition of new reactive sites on the surface area of the inert sand, which are represented by layered double hydroxide nanoparticles, is the primary goal of this work, which aims to transform the sand into a reactive material. Cetyltrimethylammonium bromide (CTAB) surfactant is used in the reaction of calcium extracted from solid waste-chicken eggshells with aluminum prepared from the cheapest coagulant-alum. By separating amoxicillin from wastewater, the performance of coated sand named as "sand coated with (Ca/Al-CTAB)-LDH" was evaluated. Measurements demonstrated that pH of 12 from 8, 9, 10, 11, and 12, CTAB dosage of 0.05 g from 0, 0.03, 0.05, and 0.1 g, ratio of Ca/Al of 2 from 1, 2, 3, and 4, and mass of sand of 1 g/50 mL from
... Show MoreMarketing studies are important to researchers and policy makers. The study of marketing margins and efficiency is important to understand the marketing problems that face parties of the marketing process. The aim of the research is to measure the efficiency margins and the most important marketing channels for marketing chicken meat in the province of Baghdad and to identify the most important marketing problems facing marketers of the commodity. The absolute marketing margins were (0, 1360, 1570, 1545) for the four channels respectively, while the price paid by the consumer was variable according to the marketing channel (3150, 3790, 3920, 4065) for the four channels respectively. T
The aim of this research is to introduce agricultural insurance, to define financing in the form of salam and the role of agricultural insurance in the prevention of risks to agricultural finance operations in the form of salam by verifying the hypotheses through which to reach the results, including the imposition of risks for agricultural finance in the form of salam, The study of agricultural finance in the form of salm, the deductive approach to the development of the problem of research and hypotheses, and the inductive method to extrapolate the results through analysis and brother The researcher concluded that agricultural insurance works to bridge the risks facing agricultural finance in the form of the ladder in cases of
... Show MoreIntroduction: We aimed to assess the impact of adhesive and wires types on the tensile bond strength of fixed lingual retainers. Methods: A total of 160 intact bovine teeth were collected, cleaned, stored in 25% sodium hypochlorite, and randomly assigned to two groups based on the adhesive type: a two-step adhesive and a one-step adhesive. Each group was further divided into four subgroups based on the type of lingual retainer wire, which included (A) 8-strand braided stainless steel wire, (B) three-strand titanium retainer wire, (C) stainless steel chain, and (D) fiber-reinforced retainer. A tensile bond strength test was conducted using a universal testing machine at a controlled speed of 10 mm/min. Result: The 8-strand braided stainles
... Show MoreOrganizations adopt a number of procedures and instructions in their field of activities in order to aid their resources development and energies to serve their entrepreneurial orientations. This calls for preparing a range of mechanisms to mitigate the strictness and complexity of procedures. The ambiguity and severe complexity of procedures means acknowledging the loss in energy and this in turn impedes the hopes while in the same time weakens the enthusiasm in these organizations and an impedes the possibility to achieve continues innovation, thereby losing opportunities to the level of surrender to the risks and assuming them to be unconquered obstacles.
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... Show MoreThe concept of TQM is based on one of the concepts that combine administrative and innovative methods. The aim of the research is to demonstrate the dimensions of TQM in enhancing the satisfaction of the taxpayers through a survey of a sample of officials in the General Authority for Taxation and 50 officials. In the collection of data and information, and the results were analyzed using the SPSS program to find the most important compounds and factors in he method of analysis.
The research problem was represented by the non-application of the General Authority for Taxation to the entrances and modern practices in the administrative work. The results of some of the complications that accompany the tax accounting process, which af
... Show MoreThree cultivars of the crop Almash (Green Indian VC6089A10, Green Indian VC6173B1319, and Black Indian Gold Star) were tested in a field experiment during the 2022 growing season in Ramadi, Anbar province, to determine the impact of spraying levels of zinc (0, 25, and 50) mg Zn L-1 and manganese (0, 30, and 60) mg Mn L-1 on some growth characteristics. The experiment was conducted using a randomized complete block design (RCBD) with three replicates, with each treatment being tested in a separate split plot. The study found that there were statistically significant differences between zinc levels, with the level giving 50 mg Zn L-1
Mixed metal ligand complexes is reported with Curcumin (CUM) as a primary ligand and 1:10-phenanthroline (phen ) as secondary ligand. The structures of these complexes are confirmed by using FT-IR and UV- electronic spectroscopies, magnetic moments, melting points , molar conductivity measurements .and the metal % analysis revealed that the complexes analyze indicates a six coordinated as[M(CUM)( Phen)2]Cl, M=Mn (II), Co(II), Ni(II),Cu(II) ,Zn(II) , Cd(II) , Hg(II) and [M’ (CUM)( Phen)2]Cl2 M’= Cr(III) &. Fe(III). In-vitro antimicrobial studies on ( Curcumin and 1:10-phenanthroline ligands and mixed metal ligand complexes against {(Bacillus subtilis (G+) , Esherichia Coli (G-) and as well as antifungal activities against Candida albican
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