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 current research attempts to examine the relationship between social-psychological conflict and their relation to family upbringing approaches among the adolescents of intermediate stage according to sex and economical level. To do this, the researcher prepared a questionnaire to measure social-psychological conflict that consisted of (32) item divided on four dimensions, and also she prepared a questionnaire to measure family upbringing approaches which composed of (28) item divided on four dimensions. The sample was (260) male and female student from intermediate stage chosen randomly. The results revealed that there were significant differences between social-psychological conflict which went to male, there was a negative correlat
... Show MoreThin films of pure tin mono-sulfide SnS and tin mono-sulfide for (1,2,3,4)% fluorine SnS:F with Thicknesses of (0.85 ±0.05) ?m and (0.45±0.05) ?m respectively were prepared by chemical spray pyrolysis technique. the effect of doping of F on structural and optical properties has been studied. X-Ray diffraction analysis showed that the prepared films were polycrystalline with orthorhombic structure. It was found that doping increased the intensity of diffraction peaks. Optical properties of all samples were studied by recording the absorption and transmission spectrum in range of wave lengths (300-900) nm. The optical energy gap for direct forbidden transi
... Show MoreThe electrical properties of polycrystalline cadmium telluride thin films of different thickness (200,300,400)nm deposited by thermal evaporation onto glass substrates at room temperature and treated at different annealing temperature (373, 423, 473) K are reported. Conductivity measurements have been showed that the conductivity increases from 5.69X10-5 to 0.0011, 0.0001 (?.cm)-1 when the film thickness and annealing temperature increase respectively. This increasing in ?d.c due to increasing the carrier concentration which result from the excess free Te in these films.
Radiation treatment has long been the conventional approach for treating nasopharyngeal cancer (NPC) tumors due to its anatomic features, biological characteristics, and radiosensitivity. The most common treatment for nasopharyngeal carcinoma is radiotherapy. This study aimed to assess the better quality of radiotherapy treatment techniques using intensity-modulated radiotherapy (IMRT) and volumetric-modulated arc therapy (VMAT). The VMAT and IMRT are comparative techniques. Forty patients with nasopharyngeal carcinoma and forwarded for radiotherapy were treated with both advanced techniques, IMRT and VMAT, using eclipse software from Varian. The x-ray energy was set at 6 MV. The total prescribed dose was 70 Gy. The results show that the
... Show MoreA new Schiff base of 4- flourophenyl-4- nitrobenzyliden (L) ,was prepared and used to prepare a number of metal complexes with Cr (III) , Fe (III), Co(II) ,Ni (II) and Cu (II). These complexes were isolated and characterized by (FITR),UV-Vis spectroscopy and flame atomic absorption techniques in addition to magnetic susceptibility, and conductivity measurements. The study of the nature of the complexes formed in ethanol was done following the molar ratio method gave results, agreed with those obtained from isolated solid state studies. The antibacterial activity for the ligand and its metal complexes were examined against two selected microorganisms, Pseudomonas aeruginosa and Staphylococcus aureus.The results indicated that the complexes
... Show MoreIn the present work, different thicknesses of CdS film were prepared by chemical bath deposition. Z-Scan technique was used to study the nonlinear refractive index and nonlinear absorption coefficients. Linear optical testing were done such as transmission test, and thickness of films were done by the interference fringes (Michelson interferometer). Z-scan experiment was performed at 650nm using CW diode laser and at 532nm wavelength. The results show the effect of self-focusing and defocusing that corresponds with nonlinear refraction n2. The effect of two-photon absorption was also studied, which correspond to the nonlinear absorption coefficient B.
The main function of a power system is to supply the customer load demands as economically as possible. Risk criterion is the probability of not meeting the load. This paper presents a methodology to assess probabilistic risk criteria of Al-Qudus plant before and after expansion; as this plant consists of ten generating units presently and the Ministry Of Electricity (MOE) is intending to compact four units to it in order to improve the performance of Iraqi power system especially at Baghdad region. The assessment is calculated by a program using Matlab programming language; version 7.6. Results show that the planned risk is (0.003095) that is (35 times) less than that in the present plant risk; (0.1091); which represents respectable imp
... Show MoreThis work is concerned with a two stages four beds adsorption chiller utilizing activated carbon-methanol adsorption pair that operates on six separated processes. The four beds that act as thermal compressors are powered by a low grade thermal energy in the form of hot water at a temperature range of 65 to 83 °C. As well as, the water pumps and control cycle consume insignificant electrical power. This adsorption chiller consists of three water cycles. The first water cycle is the driven hot water cycle. The second cycle is the cold water cycle to cool the carbon, which adsorbs the methanol. Finally, the chilled water cycle that is used to overcome the building load. The theoretical results showed that average cycle cooling power
... Show MoreInthis investigation the epoxy was reinforced by orange peel and carbonized orange peel particles with percentages (5%, 10%, 15% and 20% by weight).Mechanical tests like:Tensile, flexural,Hardness, impact and compression were carried out on these natural epoxy composites. The results showed the tensile strength have a higher value by adding (15% by weight )of orange peel and carbonized orange peel particles to epoxy,while the value (10% by weight ) of addition is suitable to get improvement in the other mechanical properties as flexural strength, Hardness, impact and compressive strength. The epoxy / carbonized orange peel powder have the best valuesin all mechanical properties than t
The nuclear structure included the matter, proton and neutron densities of the ground state, the nuclear root-mean-square (rms) radii and elastic form factors of one neutron 23O and 24F halo nuclei have been studied by the two body model of within the harmonic oscillator (HO) and Woods-Saxon (WS) radial wave functions. The calculated results show that the two body model within the HO and WS radial wave functions succeed in reproducing neutron halo in these exotic nuclei. Moreover, the Glauber model at high energy has been used to calculated the rms radii and reaction cross section of these nuclei.