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.
Inflammatory bowel disease includes both Crohn’s disease and ulcerative colitis, is a chronic, progressive relapsing disease of gastrointestinal tract that require long-term treatment or maintenance therapy. Taking patient’s beliefs about the prescribed medication in consideration had been shown to be an important factor that affects compliance of the patient in whom having positive beliefs is a prerequisite for better compliance. The aim of the current study was to investigate and assess beliefs about medicines among a sample of Iraqi patients with inflammatory bowel disease and to determine possible association between these beliefs and some patient-specific factors.
This study is a cross-sectional study carried out o
... Show MoreIn this paper, we derived an estimator of reliability function for Laplace distribution with two parameters using Bayes method with square error loss function, Jeffery’s formula and conditional probability random variable of observation. The main objective of this study is to find the efficiency of the derived Bayesian estimator compared to the maximum likelihood of this function and moment method using simulation technique by Monte Carlo method under different Laplace distribution parameters and sample sizes. The consequences have shown that Bayes estimator has been more efficient than the maximum likelihood estimator and moment estimator in all samples sizes
Objective: To enhance bonding strength between thermoplastic denture base and acrylic soft liner through ethyl acetate surface treatment. Materials and Methods: Modifications of thermoplastic acrylic denture base surface were investigated with SEM. FTIR was used to detect whether there was a chemical bond between thermoplastic acrylic and the organic solvent. A total of 80 samples were prepared and divided into 20 samples for the surface roughness test and 60 samples for the shear bond strength test. Failure type was assessed visually. Results: Shear bond strength and surface roughness values of un treated samples were lower in comparison to surface treated groups; the greatest post thermocycling bond strength value was recorded for the sam
... Show MoreVolatile organic compounds (VOCs) from uninfested and infested broccoli plant samples with green peach aphid
The region of Kirkuk and its surrounding areas, including (Baba, Jambour, Qara Chuq, Qaiyarah, Demir Dagh, Bai Hassan, Taq Taq, Makhul, Gilabat as well as southern Mosul and the cities of Erbil and Sulymania, are known as one of the oldest discovered oil fields in northern Iraq. This area presents a significant opportunity for further organic geochemical analysis to describe maturation zones and estimate economically generated hydrocarbons with particular reference to the Sargelu formation, to enhance hydrocarbons productivity. To assess the potential of these oil fields, it is essential to perform correlation, comparisons, and geochemical analyses of the data collected from exploration wells in the surrounding area. This appro
... Show MoreTo determine the relationship between Helicobacter pylori infection and reproduction disorder (recurrent spontaneous abortion), twenty women patients who undergo spontaneous abortion during first trimester of pregnancy (20-38) years and have been investigated from 2015/12/1 -2016/3/1 and compared to fifteen healthy individuals. All subjects were carried out to measure anti-H. pylori IgA and anti- H. pylori IgG antibodies by enzyme linked immunosorbent assay (ELISA). There was significant elevation (p≤ 0.05) in concentration of anti- H. pylori IgG Abs (6.30± 0.99) compared to control group (4.48± 0.61) and IgA Abs (5.42 ± 0.90 U /ml) as compared to control group (3.92 ± 0.41 U/ml). The percentage of H. pylori IgG and IgA was 20% and 25
... Show MoreThe research location is the northern part of the Basin of Limboto Lake; the focus of the research is the limestone outcrop with 24 meter thickness in Yosonegoro area. The purpose of the study is to find out facies, standard microfacies and depositional environment on Limboto limestone. The research method carried out consisted of three methods namely the measured section, petrographic analysis and biostratigraphy analysis.
The limestone facies in the Yosonegoro area consist of two facies. Then, based on sedimentary structure, composition, color, precipitation texture, terrestrial origin components and the organism content, the two facies can divided into three different microfacies. Paleobathyme
... Show MoreBackground: Reduction in bond strength when bonding was done immediately after intracoronal bleaching procedure has been recognized. The purpose of this study is to assess the effect of antioxidants (10% sodium ascorbate (SA), 0.1M thiourea and7% sodium bicarbonate (SB)) on reversing bonding strength of composite resin to bleached dentin. Materials and method: Sixty upper 1st premolar teeth, were selected, the crowns of the teeth were embedded in acrylic resin blocks exposing a flat dentin from the buccal surface, then divided into 6 groups (10 samples each). Bleaching for the experimental groups was performed using 35% hydrogen peroxide bleaching gel (pola–office).Group A (Negative
... Show MoreThe design of the interior spaces process the product of intellectual civilization expresses the prevailing thought, discoverers of principles and beliefs through the sheen reflects the present, and generating languages graphical variety caused a different revolution in design mounting structure, and because of the complex nature of the interior spaces were and we have to be a reflection of cultural reality of being a form of cultural expression and true embodiment of scientific developments prevailing for each stage where she was born, the changes occurring in human thought and then extremism and the discrepancy tastes among individuals all communities factors have caused a change in the design structure involving modernization an
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