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.
Origination for Teaching Physics at Secondary Stage main of the Educational Aims
KE Sharquie, AA Noaimi, EA Al-Janabi, Our Dermatology Online, 2014 - Cited by 11
In this work, a large part of Baghdad University campus has been selected. The determination of Geoidal height for the local area requires Ground Control Points which both Ellipsoidal and Orthometric heights are known to compute the difference between them. The first step of the leveling process began by selected the Ground Control Points (GCPs) around the area of the work, and then divided them into two groups of the network traverse stations. They were leveled and adjusted depend on the number of the Bench Marks (B.M.s). Total Station TS (Nikon Nivo 5C) and Global Positioning System (GPS-Garmin 78 map) are used to do this application. The aim of the proposed work was to determine the height of the Geoid surface in the study area. The Geoi
... Show MoreAbstract. Full-waveform airborne laser scanning data has shown its potential to enhance available segmentation and classification approaches through the additional information it can provide. However, this additional information is unable to directly provide a valid physical representation of surface features due to many variables affecting the backscattered energy during travel between the sensor and the target. Effectively, this delivers a mis-match between signals from overlapping flightlines. Therefore direct use of this information is not recommended without the adoption of a comprehensive radiometric calibration strategy that accounts for all these effects. This paper presents a practical and reliable radiometric calibration r
... Show MoreReliability is an essential measure and important component of all power system planning and operation procedures. It is one of the key design factors when designing complex, critical and expensive systems. This paper presents a fuzzy logic approach for reliability improvement planning purposes. Evaluating the reliability of the complex and large planned Iraqi super grid ;as Al- Khairat generating station with its tie set is intended to be compact to that grid; and determination of the given reliability improvement project are the major goals of the paper. Results show that the Iraqi super grid reliability is improved by 9.64%. In the proposed technique, fuzzy set theory is used to include imprecise indices of different components in normal
... Show MoreWith a goal to identify, and ultimately removing from the oil fraction, the carcinogenic components, an oil fraction oil has been analyzed into a main three hydrocarbon groups, paraffins, aromatics, and polycyclic saturates. A multi-stage adsorption apparatus has been used. Four units of 300 g alumina each seems to be sufficient for removing the polynuclear aromatics from 75 g of an oil fraction boiling between 365-375 °C from Qurna crude oil. The usefulness of the ternary diagram for analyzing the oil fraction to the three hydrocarbons groups has been studied and verified. An experimentally based linear relationship of density and refractive index was established to enable of identifying the composition of an oil fraction using th
... Show MoreThe electrospun nanofibers membranes have gained considerable interest in water filtration applications. In this work, the fabrication and characterization of the electrospun polyacrylonitrile-based nonwoven nanofibers membrane are reported. Then, the membrane's performance and antifouling properties were evaluated in removing emulsified oil using a cross flow filtration system. The membranes were fabricated with different polyacrylonitrile (PAN) concentrations (8, 11, and 14 wt. %) in N, N-Dimethylformamide (DMF) solvent resulted in various average fiber sizes, porosity, contact angle, permeability, oil rejection, and antifouling properties. Analyses of surface morphology of the fabricated membranes before and after oil removal revealed
... Show MoreIn this work, the extraction of glycyrrhizin from Licorice using bulk liquid membrane technique was developed and optimized. The effect of various parameters such as pH of stripping and donor solutions, temperature, stirring speed and kinetic parameters were investigated. Moreover, to study the impact of the polarity of membrane solvent, two types of extraction solvents were used as a membrane solvent: n-Hexane was used as a non-polar solvent and 1-Hexanol was as a polar solvent. The optimum extraction condition was found (95.53%) using 1-Hexanol, rotating speed was 400 rpm, and pH of the acceptor and donor solutions were 8 and 5.5, respectively. The reaction kinetics constants ( and ) for the transport of glycyrrhizin from the donor pha
... Show MoreThis paper is dealing with non-polynomial spline functions "generalized spline" to find the approximate solution of linear Volterra integro-differential equations of the second kind and extension of this work to solve system of linear Volterra integro-differential equations. The performance of generalized spline functions are illustrated in test examples