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.
High smoke emissions, nitrogen oxide and particulate matter typically produced by diesel engines. Diminishing the exhausted emissions without doing any significant changes in their mechanical configuration is a challenging subject. Thus, adding hydrogen to the traditional fuel would be the best practical choice to ameliorate diesel engines performance and reduce emissions. The air hydrogen mixer is an essential part of converting the diesel engine to work under dual fuel mode (hydrogen-diesel) without any engine modification. In this study, the Air-hydrogen mixer is developed to get a homogenous mixture for hydrogen with air and a stoichiometric air-fuel ratio according to the speed of the engine. The mixer depends on the balance between th
... Show MoreIn this study, the potential of adsorption of amoxicillin antibiotic (AMOX) from aqueous solutions using prepared activated carbon (AC) was studied. The used AC was prepared from an inexpensive and available precursor (sunflower seed hulls (SSH)) and activated by potassium hydroxide (KOH). The prepared AC was examined for its ability to remove AMOX from aqueous contaminated solutions and characterized with the aid of N2 -adsorption/desorption isotherm Brunauer–Emmett– Teller, scanning electron microscopy, energy-dispersive X-ray spectroscopy and Fourier-transform infrared. Zeta potential of the prepared activated carbon from sunflower seed hulls (SSHAC) were studied in relation to AMOX adsorption. The physical and chemical propert
... Show MoreIn this work, pure and Ag-doped nickel oxide (NiO) thin films were deposited on glass substrates with different dopant concentrations (0.1, 0.2, 0.3 and 0.4 wt.%) by pulsed-laser deposition (PLD) technique at room temperature. These films were annealed at temperature of 450 °C. The structural and optical properties of the prepared thin films were studied. It was found that annealing process has lead to increase the transmittance of the deposited films. Also, the transmittance was found to increase with doping concentration of silver in the deposited NiO films. The optical energy gap was decreased from 3.5 to 3.2 eV as the doping concentration was increased to 0.4 %.
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
This paper is concerned with finding solutions to free-boundary inverse coefficient problems. Mathematically, we handle a one-dimensional non-homogeneous heat equation subject to initial and boundary conditions as well as non-localized integral observations of zeroth and first-order heat momentum. The direct problem is solved for the temperature distribution and the non-localized integral measurements using the Crank–Nicolson finite difference method. The inverse problem is solved by simultaneously finding the temperature distribution, the time-dependent free-boundary function indicating the location of the moving interface, and the time-wise thermal diffusivity or advection velocities. We reformulate the inverse problem as a non-
... Show MoreCase Report.
To present a case of a previous complicated mandibular orthognathic surgery that aimed to setback the mandible in a female cleft lip and palate (CLP) patient, which led to bone necrosis on one side with subsequent severe mandibular deviation and facial asymmetry. We additionally reviewed the previous reports of similar complications, the pathophysiology and the factors that could lead to this dreadful result.
A 27-year-old female patient presented with a severe dentofacial deformity secondary to a complicated bilateral sagittal spli
The steady state performance of the counter rotating floating ring Journal bearing is analyzed with isothermal finite bearing theory. The effect of different parameters affecting the performance of the bearing (namely speed ratio, clearance ratio and radii ratio), have been investigated. The load carrying capacity of the bearing increasing with decreasing the radii ratio (R2/R1) of the ring and clearance ratio (c1/c2), in the other hand, the coefficient of friction increases with increasing the clearance and radii ratios, while decreases with incre4asing the bearing to journal speed ratio (γ). It is shown during this work that different operating conditions are greatly enhanced the performance
... Show More