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 effective insulation design of the stress grading (SG) system in form-wound stator coils is essential for preventing partial discharges and excessive heat generation under pulse-width modulation excitation. This paper proposes a method to find the optimal insulation design of the SG system aimed at reducing the dielectric and thermal stresses in the machine coil. The non-uniform transmission line model is used to predict the voltage propagation along the overhang, SG, and slot regions considering the variation in the physical properties of the insulation layers. The machine coil parameters for different insulation materials are calculated by using the finite element method. Two optimization algorithms, fmincon and particle swarm optimiz
... Show MoreSecurity concerns in the transfer of medical images have drawn a lot of attention to the topic of medical picture encryption as of late. Furthermore, recent events have brought attention to the fact that medical photographs are constantly being produced and circulated online, necessitating safeguards against their inappropriate use. To improve the design of the AES algorithm standard for medical picture encryption, this research presents several new criteria. It was created so that needs for higher levels of safety and higher levels of performance could be met. First, the pixels in the image are diffused to randomly mix them up and disperse them all over the screen. Rather than using rounds, the suggested technique utilizes a cascad
... Show MoreSewer network is one of the important utilities in modern cities which discharge the sewage from all facilities. The increase of population numbers consequently leads to the increase in water consumption; hence waste water generation. Sewer networks work is very expensive and need to be designed accurately. Thus construction effective sewer network system with minimum cost is very necessary to handle waste water generation.
In this study trunk mains networks design was applied which connect the pump stations together by underground pipes for too long distances. They usually have large diameters with varying depths which consequently need excavations and gathering from pump stations and transport the sewage
... Show MoreThe current work aims to evaluate the association between genetic mutations in thymidylate synthetase (
The study of surface hardness, wear resistance, adhesion strength, electrochemical corrosion resistance and thermal conductivity of coatings composed from sodium silicate was prepared using graphite micro-size particles and carbon nano particles as fillers respectively of concentration of (1-5%), for the purpose of covering and protecting the oil distillation towers. The results showed that the sodium silicate coating reinforced with carbon nano-powder has higher resistance to stitches, mechanical wear, adhesive and thermal conductivity than graphite/sodium silicate composite especially when the ratio 5% and 1%, the electrochemical corrosion test confirmed that the coating process of stainless steel 304 lead to increasin
... Show MoreIn this paper, we investigate the automatic recognition of emotion in text. We perform experiments with a new method of classification based on the PPM character-based text compression scheme. These experiments involve both coarse-grained classification (whether a text is emotional or not) and also fine-grained classification such as recognising Ekman’s six basic emotions (Anger, Disgust, Fear, Happiness, Sadness, Surprise). Experimental results with three datasets show that the new method significantly outperforms the traditional word-based text classification methods. The results show that the PPM compression based classification method is able to distinguish between emotional and nonemotional text with high accuracy, between texts invo
... Show MoreThe aim of the work is synthesis and characterization of new bidentate chalcone ligand type (NO):[(E)-1-(3-aminophenyl)-3-(4-chlorophenyl) prop-2-en-1-one] [H2L], from the reaction of 3-amino acetophenone with 4-chloro benzaldehyde to produce the ligand [H2L], the reaction was carried out in ethanol as a solvent under stirring. The prepared ligand [H2L] was characterized by FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR spectra, Mass spectra, (C.H.N) and melting point. The complexes of ligand [H2L] were prepared with metal ion M(Π).Where M(Π) = (Mn ,Co ,Ni and Cu) at reflux ,using ethanol as a solvent and KOH as a base with molecular formula [M (H2L)2] +2 where: H2L= (C15H12NOCl). All the complexes were characterized by spectroscopic met
... Show MoreThe study was trail to treated secondary hydatid cysts in white micepost-infection with Echinococcosis of sheep origin, by immunization with a mixture of CFAgs/PSAgs prepared from haydatid Cyst Fluid antigens (CFAgs) and Proto scolices antigens (PSAgs) respectively, two concentrations (7.5 &15 mg/ml) in addition to two derivatives of benzimidazole; albendazole (A) and mebendazole (M) 10 and 40μg/gm body weight, respectively, one week after challenged dose with protoscolices. to determine the efficacy of immunization and chemotherapy simultaneously in reduction the number of growing cysts, then measured both humoral and cell-mediated immunity. Results: elevation the immune responses that reflected decrease number and diameter of hydatid cys
... Show MoreBackground: ;Hepatitis C virus (HCV) is a major cause of chronic liver disease. Approximately 85% of patients acutely infected with HCV progress to chronic liver disease with persistence of HCV-RNA for more than 6 months Among patients with chronic HCV infection , 15-20% progress to end-stage liver disease main transmission methods of the virus is by : blood and blood products ; sharing needles and acupuncture .Objective: To evaluate Iraqi patients infected with chronic HCV, including their treatment, and factors that affect their response to treatment .Methods :This study was performed at Gastroenterology and Hepatology hospital in Baghdad from January 2011 to March 2012.The study enrolled 90 patients with HCV Antibody positive (Ab +ve)
... Show MoreSerum levels of iron,copper,ceruloplasmin and transferrine were estimated in three groups of patients with ?- thalassemia: 24 patients have splenectomy thalassemia major, 29 patients have non splenectomy thalassemia major and 19 patients have thalassemia intermedia , data were compared to normal and pathological controls (anemia and minor). There were significant increase in trace element levels in all studied groups of pateints as compared to normal and pathological controls. Also there were a significant increase in ceruloplasmin levels,While the result revealed that there were a significant decrease in transferrine levels in all groups of patients studied as compared to normal and pathological controls. The result also indicate that the
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