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 ground state proton, neutron and matter densities, the corresponding rms radii and charge form factors of a dripline nuclei 6He, 11Li, 12Be and 14Be have been studied via a three–body model of (Core + n + n). The core–neutron interaction takes the form of Woods-Saxon (WS) potential. The two valence neutrons of 6He, 11Li and 12Be interact by the realistic interaction of ZBMII while those of 14Be interact via the realistic interaction of VPNP. The core and valence (halo) density distributions are described by the single-particle wave functions of the WS potential. The calculated results are discussed and compared with the experimental data. The long tail performance is clearly noticed in the calculated neutron and matter density distr
... Show MoreThe research aims to investigate the effects of GMAW or MIG welding process on the mechanical properties of dissimilar aluminum alloys 2024-T351 and AA 6061- T651. A series of experimental techniques have been conducted to evaluate mechanical properties of the alloys, by carrying out hardness, tensile and bending tests for welded and un-welded specimens.
Metal inert gas (MIG) has been carried out on sheet metal using ER- 4043(AlSi5) as a filler metal and argon as shielded gas. The welded joints were tested by X-ray radiography and Faulty pieces were excluded.
Welding joints without defects are subjected to heat treatment including heating the joints in furnace to 170 °C for half an hour then air cooling to rel
... Show MoreMembrane manufacturing system was operated using dry/wet phase inversion process. A sample of hollow fiber membrane was prepared using (17% wt PVC) polyvinyl chloride as membrane material and N, N Dimethylacetamide (DMAC) as solvent in the first run and the second run was made using (DMAC/Acetone) of ratio 3.4 w/w. Scanning electron microscope (SEM) was used to predict the structure and dimensions of hollow fiber membranes prepared. The ultrafiltration experiments were performed using soluble polymeric solute poly ethylene glycol (PEG) of molecular weight (20000 Dalton) 800 ppm solution 25 °C temperature and 1 bar pressure. The experimental results show that pure water permeation increased from 25.7 to 32.2 (L/m2.h.bar) by adding a
... Show MoreThe research objective are analyze financial leverage advantage through analyze and discuss financial leverage cost, and achieve tax advantage. study include two firms ,oil firm and industrial companies firm with limited liability.The inductive method is used for the applied part in analyzing the financial data of the companies considered in 2011-2015.The result of the study shows that the financial leverage achieve present value of the costs is Negative . The study concluded that the most important conclusions of the tax advantage of leverage is higher costs as well as achieving a low tax shield ,This study found out the results that interest payments related to pre-tax all of the loan amount and the percentage of the interest rate on b
... Show MoreThe enhancement of heat exchanger performance was investigated using dimpled tubes tested at different Reynolds numbers, in the present work four types of dimpled tubes with a specified configuration manufactured, tested and then compared performance with the smooth tube and other passive techniques performance. Two dimpled arrangements along the tube were investigated, these are inline and staggered at constant pitch ratio X/d=4, the test results showed that Nusselts number (heat transfer) of the staggered array is higher than the inline array by 13%. The effect of different depths of the dimple (14.5 mm and 18.5 mm) has been also investigated; a tube with large dimple diameter enhanced the Nusselts number by about 25% for the ran
... Show MoreThe high viscosity of heavy oil is a crucial factor that strongly affects its up-stream recovering, down-stream surface transporting and refining processes. Economical methods for recovering the heavy oil and reducing is very important and related to capital and/or operating cost. This research studies the treatment of Iraqi heavy crude oil, which characterize with high viscosity and low API which makes transportation of heavy crude oil a difficult mission, needs for treatment to reduce viscosity for facilitating transportation and processing. Iraqi heavy crude oil was used Sharqi Baghdad, which obtained from Baghdad east oil fields with API 22.2º.Many kinds of additives were used to reduce the viscosity, experiments were performed o
... Show MoreThe non-isothermal crystallization kinetics and crystalline properties of nanocomposites poly butyleneterephthalate, [PBT] /multiwalled-carbon nanotubes (MWCNTs) were tested by differential scanning calorimetry (DSC). PBT/(MWCNTs) nanocomposite was prepared by ultrasonicated of MWCNTs (0.5, 1, 2, 4 wt %) in dichloromethane (DCM) and after that the powdered PBT polymer was added to the MWCNTs solution. The non-isothermal crystallization results show that increasing the MWCNTs contents, decreased the melting temperature (Tm) of PBT/(MWCNTs) nanocomposite as compared with pure PBT, while resulting in improving the degree of crystallinity. These results indicated that a little amount of MWCNTs can be evident strong nucleating agent in PBT na
... Show MoreIn this paper the oscillation criterion was investigated for all solutions of the third-order half linear neutral differential equations. Some necessary and sufficient conditions are established for every solution of (a(t)[(x(t)±p(t)x(?(t) ) )^'' ]^? )^'+q(t) x^? (?(t) )=0, t?t_0, to be oscillatory. Examples are given to illustrate our main results.
An increasing interest is emerging in identifying natural products to overcome drug resistance in cancer patients. In this context, the present study was conducted to investigate the cytotoxic effects of neem plant (Azadirachta indica) oil in three different biological models (breast cancer cell lines, Allium cepa root tip, and mice vital organs). The cytotoxic potential of the neem oil was evaluated with two human cell lines (MCF7 and MDA-MB231) and an Allum cepa root tip bioassay. Histopathological analysis was conducted on the neem oil-treated and untreated control mice. The results revealed an anti-proliferative effect for neem oil on both estrogen receptor-positive (MCF7) and estrogen receptor-negative (MDA-MB231) breast cancer cell li
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