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.
This study tackles a fourth-order inverse problem involving a cantilever beam with nonlocal conditions to simultaneously calculate the beam’s displacement and an unknown time-dependent coefficient. A finite difference approach is suggested to discretize the hyperbolic fourth-order equation. A stability analysis for the proposed scheme is also provided. The indirect problem is the minimization of the misfit function. The goal of the minimization algorithm is to reduce the gap between the measured (noisy) data and the numerical computed solution provided by the model. To achieve stable results, Tikhonov’s regularization technique is employed, and two numerical test examples are shown to illustrate the suggested scheme's reliabilit
... Show MoreCompounds of (ZnO)1-x(SnO 2 ) x were prepared with various proportions of tin oxide (SiO 2) (x = 0.0, 0.2, 0.4, 0.6, 0.8, 1.0) by mixing zinc oxide (ZnO) with highpurity tin oxide and then sintering the mixture in an oven at a temperature of 1000 °C for a period of 1 h. The resulting powders were ground and pressed into tablets of 1 cm diameter and 0.5 cm thickness. The properties of (ZnO) 1-x(SnO 2 ) x composites flms were prepared and studied as sensitive to the diferent gases NO2 and H2 S. Thin flms were prepared from (ZnO) 1-x(SnO 2 ) x via pulsed laser deposition method using glass and single crystal silicon for investigation the morphology and gas sensing properties with a thickness of 150 nm. The morphology examinat
... Show MoreThis study explored the feasibility of removing nickel (Ni) and Pb (II) from water solutions using the adsorption technique by cellulose recovered from office paper waste. Metal removal is required to reduce the direct or indirect exposure of industrial waste to the environment, due to its potential for harm to human health and ecosystems. The release criterion is maintained to keep the efficient wastewater treatment of the metals of concern, which are toxic to both humans and other organisms. The cellulose was first prepared from office paper waste. The removal values can be rationalized as follows: Lead removal efficiencies of were obtained upto %95.0632, while the removals of nickel were obtained as 54.3866%. The adsorption proce
... Show MoreRuthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated
... Show MoreThe current study aimed the syntheses and characterizations of Gold nanoparticles (Au NPs) using a laser ablation Q-switched Nd: YAG laser with a wave-length of 355 nm at a variety of laser pulse energies (E) and deposited on porous silicon (PS). Optical emission spectrometer was used to diagnosed medium air to study gold plasma characteristics and prepared Au nanoparticles. The laser pulse energy influence has been studied on the plasma characteristics in air. The data showed the emergence of the ionic (Au II) spectral emission lines in the gold plasma emission spectrum. XRD has been utilized to examine structural characteristics. Moreover, AFM results 37.2 nm as the mean value of the diameter that is coordinated in a shape similar to the
... Show MoreThis research analyses the tweets of Iraqi politicians (leaders) that took place simultaneously with the formation of the Iraqi government after the elections in 2018. The formation of the Iraqi government was considered one of the most critical issues that emerged in the political process to which the Iraqi media as well as social networking sites paid considerable attention. In this regard, Iraqi political leaders have published many tweets concerning the formation of the government, some of them have caused great controversy in the political climate. As Twitter is one of the most digital platforms that have been widely used on the global scale in recent years, politicians have employed it to publish their opinions, ideas, and to excha
... Show MoreIn the current work, the mixing ratios ( 𝛿 ) of gamma transitions were calculated from energy levels in the isotopes neodymium 60𝑁𝑎 142−150 populated in the 60Nd 142− 150 (n, n ˊγ) 60Nd 142− 150 using the 𝑎2 ratio method. We used the experimental coefficient (𝑎2 ) for two γ-transitions from the initial state itself, the statistical tensor 𝜌2(𝐽𝑖), associated with factor 𝑎2 , would be the same for the two transitions. The results obtained are in good agreement or within the experimental error with -those previously published. And existing contradictions resulting from inaccuracies in the empirical results of previous work. The current results confirm that the , 𝑎2 − method is used to calculate th
... Show MoreThe banking sector is currently facing great challenges resulting from intense competition in the financial environment, and this is what makes the supreme audit bodies and the Central Bank audit as the highest supervisory authority on banks in order to achieve profit and not be exposed to loss, and this requires identifying the banking strengths and risks that constitute points Weakness that affects the future performance and the life of the bank, which requires special supervisory care, and from this point of view, the research aims to use the CAMELS model as a control tool in banks, through the use of its six indicators: capital adequacy, asset quality, management quality, profits, liquidity And sensitivity to market risks, th
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