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.
An electrocoagulation process has been used to eliminate the chemical oxygen demand (COD) from wastewaters discharged from the Al-Muthanna petroleum refinery plant. In this process, a circular aluminum bar was used as a sacrificial anode, and hallow cylinder made from stainless steel was used as a cathode in a tubular batch electrochemical Reactor. Impacts of the operating factors like current density (5-25mAcm-2), NaCl addition at concentrations (0-2g/l), and pH at values (3-11) on the COD removal efficiency were studied.
Results revealed that the increase in current density increases the COD removal efficiency, whereas an increase
The nanostructured MnO2 /carbon fiber (CF) composite electrode was prepared using the anodic electrodeposition process. The crystal structure and morphology of MnO2 particles were determined with X-ray diffraction and field-emission scanning electron microscopy. The electrosorptive properties of the prepared electrode were investigated in the removal of cadmium ions from aqueous solution, and the effect of pH, cell voltage, and ionic strength was optimized and modeled using the response surface methodology combined with Box–Behnken design. The results confirm that the optimum conditions to remove Cd(II) ions were: pH of 6.03, a voltage of 2.77 V, and NaCl concentration of 3 g/L. The experimental results showed a good fit for the Freundli
... Show MoreIn this work, an explicit formula for a class of Bi-Bazilevic univalent functions involving differential operator is given, as well as the determination of upper bounds for the general Taylor-Maclaurin coefficient of a functions belong to this class, are established Faber polynomials are used as a coordinated system to study the geometry of the manifold of coefficients for these functions. Also determining bounds for the first two coefficients of such functions.
In certain cases, our initial estimates improve some of the coefficient bounds and link them to earlier thoughtful results that are published earlier.
A low-cost, effective green porous composite was prepared and used for the sorption of Zn+2 ions from aqueous solutions. The effect of contact time, sorbent dosage, initial ion concentration, solution pH, and temperature on the sorption of Zn+2 ions was investigated. The results showed higher removal efficiency of Zn+2 ions (83%), which was achieved at a contact time of 120 minutes, a normal pH of 6.4, and a temperature of 313 K. The Langmuir isotherm model successfully described the experimental results of the sorption process with a theoretical maximum sorption capacity of 4.819 mg/g. The kinetics of sorption showed that the pseudo-second-order model fitted the experimental results better than the pseudo-first-order model. The int
... Show MoreA variety of single-engine driven files and inematics have been introduced to improve the clinical performance of NiTi rotary files. The purpose of this in vitro study was to measure and compare the incidence of dentinal defects after root canal preparation with different single file systems.
In this study, silver nanoparticles (AgNPs) were synthesized using a cold plasma technique and a plasma jet. They were then used to explore how photothermal treatment may be used to treat lung cancer (A549) and normal cells (REF) <i>in vitro</i>. The anti-proliferative activity of these nanoparticles was studied after A549 cells were treated with (AgNPs) at various concentrations (100%, 50%, or 25%) and exposure times (6 or 8 min) of laser after 1 h or 24 h from exposed AgNPs. The highest growth inhibition for cancer cells is (75%) at (AgNPs) concentration (100%) and the period of exposure to the laser is (8 min). Particle size for the prepared samples varied according to the diameter o
... Show MoreThis study was design to investigate the dimensional stability of heat-activated acrylic resin with different methods of flask cooling (15 minutes rapid cooling, one hour bench cooling, four hours delayed deflasking, and 24 hours delayed deflasking) at different time intervals (immediately, two days, seven days, 30 days) after deflasking. Heat-activated acrylic resin was used to prepare acrylic samples. Then, measurement of the distances where achieved between the centers of selected marks in the acrylic samples. They were measured at different time intervals for different methods of flask cooling. The results showed that the group samples of the four hours and 24 hours of delayed deflasking was insignificantly different from the control an
... Show MoreThere are numbers of automatic translation services that internet users can choose to automatically translate a certain text, and Google translate is one of these automatic services that proposes over 51 Languages. The present paper sheds light on the nature of the translation process offered by Google, and analyze the most prominent problems faced when Google translate is used. Direct translation is common with Google Translate and often results in nonsensical literal translations, particularly with long compound sentences. This is due to the fact that Google translation system uses a method based on language pair frequency that does not take into account grammatical rules which, in turn, affects the quality of the translation. The
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