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 present paper concerns with the problem of estimating the reliability system in the stress – strength model under the consideration non identical and independent of stress and strength and follows Lomax Distribution. Various shrinkage estimation methods were employed in this context depend on Maximum likelihood, Moment Method and shrinkage weight factors based on Monte Carlo Simulation. Comparisons among the suggested estimation methods have been made using the mean absolute percentage error criteria depend on MATLAB program.
Many of mechanical systems are exposed to undesired vibrations, so designing an active vibration control (AVC) system is important in engineering decisions to reduce this vibration. Smart structure technology is used for vibration reduction. Therefore, the cantilever beam is embedded by a piezoelectric (PZT) as an actuator. The optimal LQR controller is designed that reduce the vibration of the smart beam by using a PZT element.
In this study the main part is to change the length of the aluminum cantilever beam, so keep the control gains, the excitation, the actuation voltage, and mechanical properties of the aluminum beam for each length of the smart cantilever beam and observe the behavior and effec
... Show MoreBackground: Maxillary sinusitis can arise after sinus floor elevation surgery and should be treated immediately to prevent further complications which included dental implants failure, graft lost, and oro-antral fistula. This is the first systematic review to assess the incidence, causes, and treatment of sinusitis after sinus lift surgery. Materials and methods: An electronic search included MEDLINE (PUBMED) data base site was carried out for articles involving development of sinusitis after sinus lift surgery from September 1997 up to April, 8, 2017. The search was done and reviewed by two independent authors. Results: The total results of electronic search were (182) abstracts and articles, the extracted articles which involved develo
... Show MoreBackground: Globally, breast cancer is the second leading cause of death among women in Iraq. Several genetic and environmental factors are associated..
The research aims to determine the role of the training strategy with its dimensions of (strategic analysis, formulation of training strategy, implementation of training strategy, evaluation) in the pioneering performance of the organization with its dimensions of (pre-planning , renewal and modernization, efficiency, effectiveness). Important and modern in pioneering performance and training strategy, and in recognition of the importance of the subject and the expected results of the surveyed banks, an analysis was made of the data obtained through field visits in addition to the questionnaire and interviews ,and the most prominent results that were reached were taking the research sample into consideration all the requirements of the trai
... Show MoreThe mass attenuation coefficient for beta particles through pure Polyvinyl chloride (PVC) and flax fibers- reinforced PVC composite were investigated as a function of the absorber thickness and the absorber to source distance. The beta particles mass attenuation coefficients were obtained using a NaI(Tl) energy selective scintillation counter with 90Sr/ 90Y beta source having an energy range from (0.546-2.275) MeV. Pure PVC polymer samples were prepared by compacting the PVC powder in a mould at high pressure (10bar) and temperature about 140°C for 30 minutes. A hot press system was used for this process. The experimentally obtained values of mass attenuation coefficients for 90Sr and 90Y were found to be 7.72 cm2.g-1and 0.842 cm2.g-1 r
... Show MoreCarbon-fiber-reinforced polymer (CFRP) is widely acknowledged as a leading advanced material structure, offering superior properties compared to traditional materials, and has found diverse applications in several industrial sectors, such as that of automobiles, aircrafts, and power plants. However, the production of CFRP composites is prone to fabrication problems, leading to structural defects arising from cycling and aging processes. Identifying these defects at an early stage is crucial to prevent service issues that could result in catastrophic failures. Hence, routine inspection and maintenance are crucial to prevent system collapse. To achieve this objective, conventional nondestructive testing (NDT) methods are utilized to i
... Show MoreThe use of silicon carbide is increasing significantly in the fields of research and technology. Topological indices enable data gathering on algebraic graphs and provide a mathematical framework for analyzing the chemical structural characteristics. In this paper, well-known degree-based topological indices are used to analyze the chemical structures of silicon carbides. To evaluate the features of various chemical or non-chemical networks, a variety of topological indices are defined. In this paper, a new concept related to the degree of the graph called "bi-distance" is introduced, which is used to calculate all the additive as well as multiplicative degree-based indices for the isomer of silicon carbide, Si2
... Show MoreThe research problem lies in the fundamental questions that revolve around the role of each of the tools of promotion, namely advertising, personal sale, public relations, sales promotion, and direct marketing in achieving leadership for business organizations. Research to know the role of promoting the service in the researched company and whether the promotion of the service is qualified to lead the researched company to leadership, and for this purpose formulated research hypotheses of three hypotheses, the first hypothesis says that there is a significant impact relationship between promotion and entrepreneurship. The second hypothesis aimed to determine the role played by promotion in the researched company to achieve unique
... Show MoreNovel artificial neural network (ANN) model was constructed for calibration of a multivariate model for simultaneously quantitative analysis of the quaternary mixture composed of carbamazepine, carvedilol, diazepam, and furosemide. An eighty-four mixing formula where prepared and analyzed spectrophotometrically. Each analyte was formulated in six samples at different concentrations thus twentyfour samples for the four analytes were tested. A neural network of 10 hidden neurons was capable to fit data 100%. The suggested model can be applied for the quantitative chemical analysis for the proposed quaternary mixture.