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.
The neutron, proton, and matter densities of the ground state of the proton-rich 23Al and 27P exotic nuclei were analyzed using the binary cluster model (BCM). Two density parameterizations were used in BCM calculations namely; Gaussian (GS) and harmonic oscillator (HO) parameterizations. According to the calculated results, it found that the BCM gives a good description of the nuclear structure for above proton-rich exotic nuclei. The elastic form factors of the unstable 23Al and 27P exotic nuclei and those of their stable isotopes 27Al and 31P are studied by the plane-wave Born approximation. The main difference between the elastic form factors of unstable nuclei and the
... Show MoreThe press release plays an important role in understanding and recognizing the policy of governments by the public in managing the state, especially in times of crises, as it helps to clarify the position of the government and its decisions.In addition, it is considered as one of the most important tools of communication between the government and its public at the present time.
In light of the technical developments and adopting modern mechanisms in transferring of what is issued by the government, the press release has been edited and published electronically; and helps in the success of this transfer speed and knowledge of the reactions of the masses towards the implications,In a crisis like the Basrah crisis in particular, the Ira
Many people believe that diabetes appears after a psychological crisis, which is a misconception but it could be in them before having a crisis ore the crisis. But emotion increases the appearance of symptoms, and athletes are at risk of developing diabetes. Hypoglycemia is not unusual for athletes, and during physical activity the sugar level changes in the blood. Therefore, it is important to conduct tests for the measurement of sugar before and immediately after the activity, for the purpose of detecting the sharp drop in the sugar level and treating it, and the early detection is necessary to avoid the possibility of diabetes, the concept of psychological immunity in psychology is considered a positive concepts that maintain the balance
... Show MoreThis research is one of the public research aimed at identifying the communication habits and the implications of the content on the communication process, especially as the audience of specialized media is often characterized by effectiveness, depth and active in tracking the media message and interaction with its content. It means such audience is a positive, very active, dynamic, and very alert audience driven by his interests and psychological needs to watch specific programs meet his desires.
This satisfaction can only be achieved through the use of specialized media capable of producing programs that will communicate and interact between the ideas you present and this audience.
The phenomenon of specialized satellit
... Show MoreThe influence of sintering and annealing temperatures on the structural, surface morphology, and optical properties of Ag2Cu2O4 thin films which deposited on glass substrates by pulsed laser deposition method have been studied. Ag2Cu2O4 powders have polycrystalline structure, and the Ag2Cu2O4 phase was appear as low intensity peak at 35.57o which correspond the reflection from (110) plane. Scan electron microscopy images of Ag2Cu2O4 powder has been showed agglomerate of oxide particles with platelets shape. The structure of thin films has been improved with annealing temperature. Atomic Force micrographs of Ag2Cu2O4 films showed uniform, homogenous films and the shape of grains was almost spherical and larger grain size of 97.85 nm has o
... Show MoreA novel azo dye ligand namely (2-(pyridin-3-yldiazenyl)naphthalen-1-ol (HPYNA), was synthesized by the coupling reaction of diazonium salt of 3-aminopyridine with naphthol. The palladium(II) complex for HPYNA ligand was prepared by reacting palladium(II) ions with the HPYNA ligand. These synthesized compounds were characterized using different techniques, including mass, 1H-NMR, infrared, and UV-Vis spectroscopy. The infrared results show that the azo ligand reacts as a bidentate via the oxygen atom of phenol and nitrogen atom of the azo group. The palladium(II) complex is square-planer with diamagnetic properties depending on the results of electronic transitions and magnetic sensitivity. The HPYNA ligand and palladium complex show
... Show MoreThe main objectives of this study are to study the enhancement of the load-carrying capacity of Asymmetrical castellated beams with encasement the beams by Reactive Powder Concrete (RPC) and lacing reinforcement, the effect of the gap between top and bottom parts of Asymmetrical castellated steel beam at web post, and serviceability of the confined Asymmetrical castellated steel. This study presents two concentrated loads test results for four specimens Asymmetrical castellated beams section encasement by Reactive powder concrete (RPC) with laced reinforcement. The encasement of the Asymmetrical castellated steel beam consists of, flanges unstiffened element height was filled with RPC for each side and laced reinforced which are use
... Show MoreThe research aims to identify the risks faced by projects and work on the administration, such as those risks by using professional Project Management System (Project Management Professional) by identifying those risks and their impact on the objectives of the project, if they occur and to provide appropriate responses to Ha.autam search application on the draft Law Faculty port by the General Mansour Construction Contracting company has been using a method personal interview with the heads of departments and project managers in the Al-Mansour and tools descriptive and quantitative analysis as was used (likelihood and impact of risk analysis, Ai_kaoa scheme Sbb- effect, analysis of probability and impact, risk matrix (probability
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