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.
In the present study, the effectiveness of a procedure of electrocoagulation for removing chemical oxygen demand (COD) from the wastewater of petroleum refinery has been evaluated. Aluminum and stainless steel electrodes were used as a sacrificial anode and cathode respectively. The effect of current density (4-20mAcm−2), pH (3-11), and NaCl concentration (0-4g/l) on efficiency of removal of chemical oxygen demand was investigated. The results have shown that increasing of current density led to increase the efficiency of COD removal while increasing NaCl concentration resulted in decreasing of COD removal efficiency. Effect of pH was found to be lowering COD re
The paper uses the Direct Synthesis (DS) method for tuning the Proportional Integral Derivative (PID) controller for controlling the DC servo motor. Two algorithms are presented for enhancing the performance of the suggested PID controller. These algorithms are Back-Propagation Neural Network and Particle Swarm Optimization (PSO). The performance and characteristics of DC servo motor are explained. The simulation results that obtained by using Matlab program show that the steady state error is eliminated with shorter adjusted time when using these algorithms with PID controller. A comparative between the two algorithms are described in this paper to show their effectiveness, which is found that the PSO algorithm gives be
... Show MoreInefficient wastewater disposal and wastewater discharge problems in water bodies have led to increasing pollution in water bodies. Pollutants in the river contribute to increasing the biological oxygen demand (BOD), total suspended solids (SS), total dissolved solids (TDS), chemical oxygen demand (COD), and toxic metals render this water unsuitable for consumption and even pose a significant risk to human health. Over the last few years, water conservation has been the subject of growing awareness and concern throughout the world, so this research focused on review studies of researches that studied the importance of water quality of wastewater treated disposal in water bodies and modern technology to management w
... Show MoreThe present study focuses on synthesizing solar selective absorber thin films, combining nanostructured, binary transition metal spinel features and a composite oxide of Co and Ni. Single-layered designs of crystalline spinel-type oxides using a facile, easy and relatively cost-effective wet chemical spray pyrolysis method were prepared with a crystalline structure of MxCo3−xO4. The role of the annealing temperature on the solar selective performance of nickel-cobalt oxide thin films (∼725 ± 20 nm thick) was investigated. XRD analysis confirmed the formation of high crystalline quality thin films with a crystallite si
The consumption of fossil fuels has caused many challenges, including environmental and climate damage, global warming, and rising energy costs, which has prompted seeking to substitute other alternative sources. The current study explored the microwave pyrolysis of Albizia branches to assess its potential to produce all forms of fuel (solid, liquid, gas), time savings, and effective thermal heat transfer. The impact of the critical parameters on the quantity and quality of the biofuel generation, including time, power levels, biomass weight, and particle size, were investigated. The results revealed that the best bio-oil production was 76% at a power level of 450 W and 20 g of biomass. Additionally, low power levels led to enhanced
... Show MoreThe cost‐effective dual functions zeolite‐carbon composite (DFZCC) was prepared using an eco‐friendly substrate prepared from bio‐waste and an organic adhesive at intermediate conditions. The green synthesis method used in this study ensures that chemically harmless compounds are used to obtain a homogeneous distribution of zeolite over porous carbon. The greenly prepared dual‐function composite was extensively characterized using Fourier transform infrared, X‐ray diffraction, thermogravimetric analysis, N2 adsorption/desorption isotherms, field emission scanning electron microscope, dispersive analysis by X‐ray, and point of zero charges. DFZCC had a surface area o
Acinetobacter baumannii received attention for its multi-drug resistant associated with many severe infections and outbreaks in clinical environment. The aims of the study are to investigate the antibiotic susceptibility profile of clinically isolated A. baumannii, biofilm production, and the efficiency of Low Frequency Ultrasound (LFU) and honey to attenuate biofilm production. A total of 100 samples were taken from different sources from Baghdad hospitals. The susceptibility patterns revealed the percentage of pan drug resistant (PDR) isolates were 1.5 %, 72.7 % were extended drug resistant (XDR), 16.7 % were multidrug resistant (MDR), and 9.1 % were non MDR and sensitive to most antibiotics used. The ability to form
... Show MoreCatalytic reduction is considered an effective approach for the reduction of toxic organic pollutants from the environment, but finding an active catalyst is still a big challenge. Herein, Ag decorated CeO2 catalyst was synthesized through polyol reduction method and applied for catalytic reduction (conversion) of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP). The Ag decorated CeO2 catalyst displayed an outstanding reduction activity with 99% conversion of 4-NP in 5 min with a 0.61 min−1 reaction rate (k). A number of structural characterization techniques were executed to investigate the influence of Ag on CeO2 and its effect on the catalytic conversion of 4-NP. The outstanding catalytic performances of the Ag-CeO2 catalyst can be assigne
... Show MoreThe Sebkha is considered the evaporative geomorphological features, where climate plays an active role. It forms part of the surface features in Mesopotamia plain of Iraqi, which is the most fertile lands, and because of complimentary natural and human factors turned most of the arable land to the territory of Sebkha lands. The use satellite image (Raw Data), Landsat 30M Mss for the year 1976 Landsat 7 ETM, and the Landsat 8 for year 2013 (LDCM) for the summer Landsat Data Continuity Mission and perform geometric correction, enhancements, and Subset image And a visual analysis Space visuals based on the analysis of spectral fingerprints earth's This study has shown that the best in the discrimination of Sebkha Remote sensing techniques a
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