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.
Stripping is one of the major distresses within asphalt concrete pavements caused due to penetration of water within the interface of asphalt-aggregate matrix. In this work, one grade of asphalt cement (40-50) was mixed with variable percentages of three types of additives (fly ash, fumed silica, and phosphogypsum) to obtained an modified asphalt cement to resist the effect of stripping phenomena .The specimens have been tested for physical properties according to AASHTO. The surface free energy has been measured by using two methods namely, the wilhelmy technique and the Sessile drop method according to NCHRP-104
procedures. Samples of asphalt concrete using different asphalt cement and modified asphalt cement percentages(4.1,4.6 an
This paper is summarized with one of the applications of adsorption behavior; A UV-Vis method has been applied to survey the isotherm of adsorption. Results for experimental showed the applicability of Langmuir equation. The effect of temperature on the adsorption of cobalt (II) Complex by bentonite surface was studied. The results shown that the amount of adsorption was formed to increase, such as the temperature increase (Endothermic process). Cobalt (II) Complex has adsorption studies by bentonite surface at different pH values (1.6-10); these studies displayed an increase in adsorption with increasing pH. ∆G, ∆H, and ∆S thermodynamic functions of the cobalt (II) Complex for their adsorption have been calculated
This research aims to understand complexity management and its impact on the use of the dynamic capabilities of a sample of private colleges. Private colleges are currently facing many crises, changes, unrest and high competitive pressures. Which is sometimes difficult or even impossible to predict. The recruitment of dynamic capabilities is also one of the challenges facing senior management at private colleges to help them survive and survive. Thus, the problem of research was (there is a clear insufficiency of interest in Complexity Management and trying to employ it in improving the dynamic capabilities of Colleges that have been discussed?). A group of private colleges was selected as a
... Show MoreThe importance of Public Relations activity has increased during the last half of the last century as a specialized and modern administrative function in most institutions. It has, moreover, become an integral part of activities of those institutions of various types, due to its pivotal role in building its reputation and drawing a good mental image among its audiences, as well as its influential and basic role in maintaining communication and the communication between its members at its various levels and their job tasks to ensure the greatest amount of understanding and to enhance trust between them. This is why public relations activity has become indispensable in all institutions, and without it, it is difficult to achieve any coordi
... Show More1-Alglul is the introduction of after prize or (Booty) secretly before it is divided, and the general sense is an absolute betrayal, and God has forbidden and the Prophet (Peace be upon him) by Muslims; such as bribery and gift-giving and other function by the terminology.
2-The signals and texts Alglul in the Covenant Rashidi and the Umayyad and Abbasid very few, compared to the Covenant of the Prophet, and so by the Quranic verses that were deprived Alglul and other Transmitting booty for the Muslims, and the hadith which magnified Alglul and showed its consequences in this life and the afterlife, and the tutelage of the Prophet (Peace be upon him) its active role in reducing Alglul, it was the great commandments included notificati
There are many diseases that affect the arteries, especially those related to their elasticity and stiffness, and they can be guessed by estimating and calculating the modulus of elasticity. Hence, the accurate calculation of the elastic modulus leads to an accurate assessment of these diseases, especially in their early stages, which can contribute to the treatment of these diseases early. Most of the calculations used the one-dimensional (1D) modulus of elasticity. From a mechanical point of view, the stresses to which the artery is subjected are not one-dimensional, but three-dimensional. Therefore, estimating at least a two-dimensional (2D) modulus of elasticity will necessarily be more accurate. To the knowledge of researchers, there i
... Show MoreLaser-Induced Breakdown Spectroscopy (LIBS) has been documented as an Atomic Emission Spectroscopy (AES) technique, utilising laser-induced plasma, in order to analyse elements in materials (gases, liquids and solid). The Nd:YAG laser passively Q-switched at 1064nm and 9ns pulse duration focused by convex lens with focal length 100 mm to generates power density 5.5×1012 Mw/mm2 with optical spectrum in the range 320-740 nm. Four soil samples were brought from different northern region of Iraq, northern region (Beiji, Sherkat, Serjnar and Zerkary).
The soil of the Northern region of Beige, Sherkat, Serjnar and Zarkary has abundant ratios of the elements P [0.08, 0.09, 0.18, 0.18] and Ca [0.61, 0.15, 0.92, 0.92] while it lack of Si [0.0
In this research, Mn-doped TiO2 thin films were grown on glass, Si and OIT/glass substrates by R.F magnetron sputtering technique with thicknesses (250 nm) using TiO2:Mn target under Ar gas pressure and power of 100 Watt. Through the results of X-ray diffraction, the prepared thin films are of the polycrystallization type after the process of annealing at 600°C for two hour The average crystalline size were 145.32, 280.97 and 261.23 nm for (TiO2:Mn) thin film on glass, Si and OIT/glass substrates respectively, while the measured surface roughness is between 0.981nm and 1.14 nm. The fabricated (TiO2:Mn) thin film on glass sensors have high sensitivity for hydrogen( H2 reducing gas) compared to the sensitivity for hydrogen gas on Si and OIT/
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