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.
Spray pyrolysis technique (SPT) is employed to synthesize cadmium oxide nanostructure with 3% and 5% Cobalt concentrations. Films are deposited on a glass substrate at 350 ᵒC with 150 nm thickness. The XRD analysis revealed a polycrystalline nature with cubic structure and (111) preferred orientation. Structural parameters represent lattice spacing, crystallite size, lattice parameter and dislocation density. Homogeneous surfaces and regular distribution of atoms were showed by atomic force microscope (AFM) with 1.03 nm average roughness and 1.22 nm root mean square roughness. Optical properties illustrated a high transmittance more than 85% in the range of visible spectrum and decreased with Co concentration increasing. The absorption
... Show MoreZinc sulfide (ZnS) thin films were deposited on glass substrates using pulsed laser deposition technique. The laser used is the Q-switched Nd: YAG laser with 1064nm wavelength and 1Hz pulse repetition rate and varying laser energy 700mJ-1000mJ with 25 pulse. The substrate temperature was kept constant at 100°C. The structural, morphological and optical properties of ZnS thin films were characterized with X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscope (AFM) and UV-VIS spectrophotometer.
In this research, the focus was on estimating the parameters on (min- Gumbel distribution), using the maximum likelihood method and the Bayes method. The genetic algorithmmethod was employed in estimating the parameters of the maximum likelihood method as well as the Bayes method. The comparison was made using the mean error squares (MSE), where the best estimator is the one who has the least mean squared error. It was noted that the best estimator was (BLG_GE).
This work presents the construction of a test apparatus for air-conditioning application that is flexible in changing a scaled down adsorbent bed modules. To improve the heat and mass transfer performance of the adsorbent bed, a finned-tube of the adsorbent bed heat exchanger was used. The results show that the specific cooling power (SCP) and the coefficient of performance (COP) are 163 W/kg and 0.16, respectively, when the cycle time is 40 min, the hot water temperature is 90oC, the cooling water temperature is 30oC and the evaporative water temperature is 11.4oC.
The present study focuses on the deformation of neutron-rich nuclei near the neutron drip line. The nuclei of interest include 28O, 42Si, 58Ca, 80Ni, 100Kr, 122Ru, 152Ba, 166Sm, and 176Er. The relativistic Hartree - Bogoliubov (RHB) approach with effective density-dependent point coupling is utilized to investigate the triaxial deformation, and Skyrme - Hartree - Fock + Bardeen - Cooper - Schrieffer is used to analyze the axial deformation. The study aimed to understand the interplay between nuclear forces, particle interactions, and shell structure to gain insights into the unique behavior of neutron-rich nuclei. Despite these nuclei containing magic numbers, their shapes are still affected by the nucleons' collective behavior and
... Show MoreThe main objective of this paper is to designed algorithms and implemented in the construction of the main program designated for the determination the tenser product of representation for the special linear group.
This research dealt with shedding light on the nature of material misrepresentations, in addition to knowing the extent to which the quality of accounting information systems contributes to reducing material misrepresentations On the theoretical side, a number of sources were relied upon in dealing with the research problem and presentation of the topic, while in the practical side, it was relied on the questionnaire form, where the research sample was (accountants and auditors), where 50 forms were distributed and 50 were received, and the data was analyzed and hypotheses tested through the program Statistical spss to show the relationship between the variables. The research reached a number of conclusions, the most important of which is t
... Show MoreIn this research is estimated the function of reliability dynamic of multi state systems and their compounds and for three types of systems (serial, parallel, 2-out-of-3) and about two states (Failure and repair) depending on calculating the structur function allow to describing the behavior of
Abstract: Reflection optical fibre Humidity sensor is presented in this work, which is based on no core fibre prepared by splicing a segment of no core fibre (NCF) at different lengths 1-6 cm with fixed diameter 125 µm and a single mode fibre (SMF). The range of humidity inside the chamber is controlled from 30% to 90% RH at temperature ~ 30 °С. The experimental result shows that the resonant wavelength dip shift decreases linearly with an increment of RH% and the sensitivity of the sensor increased linearly with an increasing in the length of NCF. However, a high sensitivity 716.07pm/RH% is obtained at length 5cm with good stability and reputability. Furthermore, the sensor is shif
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