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.
Increasing the power conversion efficiency (PCE) of silicon solar cells by improving their junction properties or minimizing light reflection losses remains a major challenge. Extensive studies were carried out in order to develop an effective antireflection coating for monocrystalline solar cells. Here we report on the preparation of a nanostructured cerium oxide thin film by pulsed laser deposition (PLD) as an antireflection coating for silicon solar cell. The structural, optical, and electrical properties of a cerium oxide nanostructure film are investigated as a function of the number of laser pulses. The X-ray diffraction results reveal that the deposited cerium oxide films are crystalline in nature and have a cubic fluorite. The field
... Show MoreLevan is an exopolysaccharide produced by various microorganisms and has a variety of applications. In this research, the aim was to demonstrate the biological activity of levan which produced from B. phenoliresistens KX139300. These were done via study the antioxidant, anti-inflammatory, anticancer and antileishmanial activities in vitro. The antioxidant levan was shown 80.9% activity at 1250 µg/mL concentration. The efficient anti-inflammatory activity of 88% protein inhibition was noticed with levan concentration at 35 µg/mL. The cytotoxic activity of levan at 2500 µg/mL concentration showed a maximum cytotoxic effect on L20B cell line and promastigotes of Leishmani tropica. Levan has dose-dependent anticancer and antileishmanial acti
... Show MoreThe gypseous soil may be one of the problems that face the engineers especially when it used as a foundation for hydraulic structures, roads, and other structures. Gypseous soil is strong soil and has good properties when it is dry, but the problem arises when building hydraulic installations or heavy buildings on this soil after wetting the water to the soil by raising the water table level from any source or from rainfall which leads to dissolve the gypsum content.
Cement-stabilized soil has been successfully used as a facing or lining for earth channel, highway embankments and drainage ditches to reduce the risk of erosion and collapsibility of soil. This study is deliberate the treatment of gypseous soil by u
... Show MoreObjective: study aims to identify the diabetes type2 clients self management skills toward dietary pattern
, and find out the relationship between variables which are (Age, gender, educational level, duration of DM
diagnosis, and monthly income) with diabetes type 2 clients self management skills toward dietary pattern
Methodology: descriptive study was carried out through the present investigation from January 2nd
2011to September 2nd 2011 in order to achieve the objectives of the present study. A non probability
(purposive) sample, (200) cases which consists of clients who were attending Al-Nasiriyha diabetic center.
Including (118) males and (82) females. The data were collected by utilization of the study instrument
In the present work, a z-scan technique was used to study the nonlinear optical properties, represented by the nonlinear refractive index and nonlinear absorption coefficients of nanoparticles cadmium sulfide thin film. The sample was prepared by the chemical bath deposition method. Several testing were done including, x-ray, transmission and thickness of thin film. z-Scan experiment was performed at two wavelengths (1064 nm and 532 nm) and different energies. The results showed the effect of self-focusing in the material at higher intensities, which evaluated n2 to be (0.11-0.16) cm2/GW. The effect of two-photon absorption was studied, which evaluated β to be (24-106) cm/GW. In addition, the optical limiting behavior has been studied.
... Show MoreIncreasing hydrocarbon recovery from tight reservoirs is an essential goal of oil industry in the recent years. Building real dynamic simulation models and selecting and designing suitable development strategies for such reservoirs need basically to construct accurate structural static model construction. The uncertainties in building 3-D reservoir models are a real challenge for such micro to nano pore scale structure. Based on data from 24 wells distributed throughout the Sadi tight formation. An application of building a 3-D static model for a tight limestone oil reservoir in Iraq is presented in this study. The most common uncertainties confronted while building the model were illustrated. Such as accurate estimations of cut-off permeab
... Show MoreThe effect of three high temperatures for five exposure periods on the developments of larvae, pupae and adults of Trogoderma granarium (Everts) and their biological performance were investigated. The results revealed that the percent of mortality was increased as the temperature and the exposure period increased, e. g. exposing last instar larvae to 45°C for 6 hrs caused 100% death of this stage, while exposing adults (1-3) days old to the same temperature and exposure time resulted in that these adults did not able to survive more than 24 hrs.; in addition, the results showed that the ability of reproduction of adults was depended on the temperature, duration of exposure and the sex.
Several attempts have been made to modify the quasi-Newton condition in order to obtain rapid convergence with complete properties (symmetric and positive definite) of the inverse of Hessian matrix (second derivative of the objective function). There are many unconstrained optimization methods that do not generate positive definiteness of the inverse of Hessian matrix. One of those methods is the symmetric rank 1( H-version) update (SR1 update), where this update satisfies the quasi-Newton condition and the symmetric property of inverse of Hessian matrix, but does not preserve the positive definite property of the inverse of Hessian matrix where the initial inverse of Hessian matrix is positive definiteness. The positive definite prope
... Show MoreCoffee bean contains bioactive compounds including caffeine and chlorogenic acid (CGA) that have a stimulant effect and are used for combating fatigue and drowsiness, and enhancing alertness. However, when the coffee bean was processed in the form of green coffee bean (GCB) extract, it has an unpleasant flavour and limitations instability, activity, and bioavailability. This study aimed to produce microcapsules of the GCB (Coffea canephora) ethanolic extract containing considerable amounts of the bioactive compounds for nutraceutical supplements. The GCB ethanolic extract was microencapsulated by spray drying using a whey protein concentrate (WPC) biopolimer. The particle size (PSA), morphology (SEM), and physicochemical charact
... Show More