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.
Clinical keratoconus (KCN) detection is a challenging and time-consuming task. In the diagnosis process, ophthalmologists must revise demographic and clinical ophthalmic examinations. The latter include slit-lamb, corneal topographic maps, and Pentacam indices (PI). We propose an Ensemble of Deep Transfer Learning (EDTL) based on corneal topographic maps. We consider four pretrained networks, SqueezeNet (SqN), AlexNet (AN), ShuffleNet (SfN), and MobileNet-v2 (MN), and fine-tune them on a dataset of KCN and normal cases, each including four topographic maps. We also consider a PI classifier. Then, our EDTL method combines the output probabilities of each of the five classifiers to obtain a decision b
The calculation of the oil density is more complex due to a wide range of pressuresand temperatures, which are always determined by specific conditions, pressure andtemperature. Therefore, the calculations that depend on oil components are moreaccurate and easier in finding such kind of requirements. The analyses of twenty liveoil samples are utilized. The three parameters Peng Robinson equation of state istuned to get match between measured and calculated oil viscosity. The Lohrenz-Bray-Clark (LBC) viscosity calculation technique is adopted to calculate the viscosity of oilfrom the given composition, pressure and temperature for 20 samples. The tunedequation of state is used to generate oil viscosity values for a range of temperatu
... Show MoreThe preparation of the title compound, C26H25N, was achieved by the condensation of an ethanolic mixture of benzaldehyde, cyclohexanone and ammonium acetate in a 2:1:1 molar ratio. There are two crystallographically independent molecules in the asymmetric unit. The two cyclohexyl rings adopt an
2-hydrazinylbenzo[d]thiazole compound [1] is produced from reaction of 2-mercapto-benzothiazole with hydrazine hydride in ethanol. Compound [1] reacted with maleic anhydride in DMF to produce (Z)-4-(2-(benzo[d] thiazol-2yl) hydrazinyl)-4-oxobut-2-enoic acid [compound (2)]. While the treatment of compound [2] with the ammonium persulfate (NH4)2S2O8 (as the initiator) in order to produce compound [3], then compound [3] reacted with thionyl chloride in benzene to produce compound [4], finally compound [4] reaction with various drugs: cephalexin, amoxicillin, sulfamethizole, elecoxib obtained polymers [5–8]. The structure of synthesized compounds identified by spectral data: fourier transform infrared (FTIR) and proton nuclear magneti
... Show MoreNon-biodegradability of rubber tires contributes to pollution and fire hazards in the natural environment. In this study, the flexural behavior of the Rubberized Reactive Powder Concrete (RRPC) beams that contained various proportions and sizes of scrap tire rubber was investigated and compared to the flexural behavior of the regular RPC. Fresh properties, hardened properties, load-deflection relation, first crack load, ultimate load, and crack width are studied and analyzed. Mixes were made using micro steel fiber of the straight type, and they had an aspect ratio of 65. Thirteen beams were tested under two loading points (Repeated loading) with small-scale beams (1100 mm, 150 mm, 100 mm) size.
The fine aggregate
... Show MoreFetal growth restriction is a significant contributor to fetal morbidity and mortality. In addition, there are heightened maternal risks associated with surgical operations and their accompanying dangers. Monitoring fetal development is a crucial objective of prenatal care and effective methods for early diagnosis of Fetal growth restriction, allowing prompt management and timely intervention to improve the outcomes. Screening for Fetal growth restriction can be achieved via many modalities; it can be medical, biochemical, or radiological. Some recommended combining more than one for better outcomes. Currently, there is inconsistency about the best method of Fetal growth restriction screening. In this review, a comprehensive
... Show MoreSensitive information of any multimedia must be encrypted before transmission. The dual chaotic algorithm is a good option to encrypt sensitive information by using different parameters and different initial conditions for two chaotic maps. A dual chaotic framework creates a complex chaotic trajectory to prevent the illegal use of information from eavesdroppers. Limited precisions of a single chaotic map cause a degradation in the dynamical behavior of the communication system. To overcome this degradation issue in, a novel form of dual chaos map algorithm is analyzed. To maintain the stability of the dynamical system, the Lyapunov Exponent (LE) is determined for the single and dual maps. In this paper, the LE of the single and dual maps
... Show MoreThis paper is concerned with the numerical solutions of the vorticity transport equation (VTE) in two-dimensional space with homogenous Dirichlet boundary conditions. Namely, for this problem, the Crank-Nicolson finite difference equation is derived. In addition, the consistency and stability of the Crank-Nicolson method are studied. Moreover, a numerical experiment is considered to study the convergence of the Crank-Nicolson scheme and to visualize the discrete graphs for the vorticity and stream functions. The analytical result shows that the proposed scheme is consistent, whereas the numerical results show that the solutions are stable with small space-steps and at any time levels.