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.
Background: The purpose of this study was to evaluate the effect of in vitro long-term simulation of oral conditions on the bond strength of PEEK CAD/CAM lingual retainers.
Material and methods: The sample consisted of 12 PEEK CAD/CAM retainers each composed of 2 centrally perforated 3x4mm pads joined by a connector. They were treated by 98% sulfuric acid for 1 minute and then conditioned with Single Bond Universal and bonded to the lingual surface of premolar teeth by 3M Transbond TM System. Half of the retainers were artificially aged using a 30-day water storage and 5000 thermocycling protocol before bond strength testing to compare with the non-aged specimens.
Results: The artificially aged retainers showed a marginally
... Show MoreHypothesis CO2 geological storage (CGS) involves different mechanisms which can store millions of tonnes of CO2 per year in depleted hydrocarbon reservoirs and deep saline aquifers. But their storage capacity is influenced by the presence of different carboxylic compounds in the reservoir. These molecules strongly affect the water wetness of the rock, which has a dramatic impact on storage capacities and containment security. However, precise understanding of how these carboxylic acids influence the rock’s CO2-wettability is lacking. Experiments We thus systematically analysed these relationships as a function of pressure, temperature, storage depth and organic acid concentrations. A particular focus was on identifying organic acid conce
... Show MoreThe Al-Kindy College Medical Journal (KCMJ) is an Iraqi scholarly journal published by the Al-Kindy College of Medicine, University of Baghdad. It was officially founded in 2004. It is a peer-reviewed journal, published in both online and printed forms. It has a mission to offer a publication platform that mirrors recent knowledge and findings in the field of medicine and medical sciences. It publishes various types of articles, including editorial, review article, research article, brief report, case report, and letter to editor. It accepts articles in the English language. It was biannually published till 2021 when it started to launch three issues per year. The journal is registered with numerous partners, including Iraqi Academi
... Show MoreThis valve is intended for use in valves for steering movement, using the qualities of the Magneto-rheological (MR) fluid to regulate the fluid, direct contact without the utilization of moving parts like a spool, a connection between electric flux, and fluid power was made, The simulation was done to employ the" finite element method of magnetism (FEMM)" to arrive at the best design. This software is used for magnetic resonance valve finite element analysis. The valve's best performance was obtained by using a closed directional control valve in the normal state normally closed (NC) MR valve, with simulation results revealing the optimum magnetic flux density in the absence of a current and the shedding condition, as well as the optimum
... Show MoreThis study involves the design of 24 mixtures of fiber reinforced magnetic reactive powder concrete containing nano Silica. Tap water has been used in mixing 12 of these mixtures, while the other 12 have been mixed using magnetic water. Nano Silica (NS) with ratios (1, 1.5, 2, 2.5 and 3) % were used. The results showed that the mixture containing 2.5%NS gives the highest compressive strength at age 7 days. Many different other tests were carried out, the results showed that the fiber reinforced magnetic reactive powder concrete containing 2.5% NS (FRMRPCCNS) has the higher bulk density, dynamic modulus of elasticity, ultrasonic pulse velocity electrical resistivity and lesser absorption than fiber reinforced
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