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.
Flexible pavements are considered an essential element of transportation infrastructure. So, evaluations of flexible pavement performance are necessary for the proper management of transportation infrastructure. Pavement condition index (PCI) and international roughness index (IRI) are common indices applied to evaluate pavement surface conditions. However, the pavement condition surveys to calculate PCI are costly and time-consuming as compared to IRI. This article focuses on developing regression models that predict PCI from IRI. Eighty-three flexible pavement sections, with section length equal to 250 m, were selected in Al-Diwaniyah, Iraq, to develop PCI-IRI relationships. In terms of the quantity and severity of eac
... Show MoreRwanga (view) movement is a new Kurdish poetry movement. Some poets and modern storywriters published a manifest in 1970. They have made a group of changes in the content and appearance of Kurdish poetry. They were under the influence of western literature schools such as Surrealism, Dadaism and Existentialism. Likewise, the impact of the new Arabic literature that appeared by the end of 1960s on them was obvious as they were imitating such literatures. Nevertheless, the condition of Kurdistan at that time was in need of a new literature to express that new stage. Sherko Bekas was one of those poets who became the dynamo of the poetic movement in which the rebellion spirit was embodied in the modern way of dealing with culture, rhyme, rh
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Inelastic longitudinal electron scattering form factors have been calculated for isoscaler transition
T = 0 of the (0+ ®2+ ) and (0+ ®4+ ) transitions for the 20Ne ,24Mg and 28Si nuclei. Model
space wave function defined by the orbits 1d5 2 ,2s1 2 and 1d3 2 can not give reasonable result for
the form factor. The core-polarization effects are evaluated by adopting the shape of the Tassie-
Model, together with the calculated ground Charge Density Distribution CDD for the low mass 2s-1d
shell nuclei using the occupation number of the states where the sub-shell 2s is included with an
occupation number of protons (a ) .
The influence and hazard of fire flame are one of the most important parameters that affecting the durability and strength of structural members. This research studied the influence of fire flame on the behavior of reinforced concrete beams affected by repeated load. Nine self- compacted reinforced concrete beams were castellated, all have the same geometric layout (0.15x0.15x1.00) m, reinforcement details and compressive strength (50 Mpa). To estimate the effect of fire flame disaster, four temperatures were adopted (200, 300, 400 and 500) oC and two method of cooling were used (graduated and sudden). In the first cooling method, graduated, the tested beams were leaved to cool in air while in the second method, sudden, water splash was use
... Show MoreAn Expression for the transition charge density is investigated
where the deformation in nuclear collective modes is taken into
consideration besides the shell model transition density. The
inelastic longitudinal C2 and C4 form factors are calculated using
this transition charge density for the Ne Mg 20 24 , , Si 28 and S 32
nuclei. In this work, the core polarization transition density is
evaluated by adopting the shape of Tassie model togther with the
derived form of the ground state two-body charge density
distributions (2BCDD's). It is noticed that the core polarization
effects which represent the collective modes are essential in
obtaining a remarkable agreement between the calculated inelastic
longi
The effect of heat treatment using different annealing temperatures on optical properties of bulk heterojunction blend (BHJ) Alq3: C60 thin films which are fabricated by the spin coating technique were investigated in this study. The films have been coated on a glass substrate with speed of 2000 rpm for one min and treated with different annealing temperature (373, 423 and 473) K under vacuum. The optical properties and the chemical bonds structure of blends as-deposited and heat treated have been studied by UV-Vis spectroscopic and Fourier Transform-Infra Red (FTIR) measurements respectively. The results of UV visible show that the optical energy gap decreasing with increasing the annealing temperature for the ratio (100:1) while decrea
... Show MoreLaurylamine hydrochloride CH3(CH2)11 NH3 – Cl has been chosen from cationic surfactants to produce secondary oil using lab. model shown in fig. (1). The relationship between interfacial tension and (temperature, salinity and solution concentration) have been studied as shown in fig. (2, 3, 4) respectively. The optimum values of these three variables are taken (those values that give the lowest interfacial tension). Saturation, permeability and porosity are measured in the lab. The primary oil recovery was displaced by water injection until no more oil can be obtained, then laurylamine chloride is injected as a secondary oil recovery. The total oil recovery is 96.6% or 88.8% of the residual oil has been recovered by this technique as shown
... Show MoreObjective: The aim of this study is to detect the effect of continuous exposure to Sodium Nitrite on 8-oxoguanine
DNA glycosylase (OGG1) gene which responsible on DNA repairs. DNA repair play a major role in maintaining
genomic stability when DNA exposure to damage. Genomic stability is very important for keeping body cells
healthy and to prevent many types of tumor development. Many genes are responsible for this job; one of them is
OGG1 gene.
Methodology: In current study two groups of mice were chronically exposed to sodium nitrite for six months and
eighteen months while third group was used as a control. Then sizes of OGG1 were estimated.
Results: The results exhibited in the unexposed (control) mice had two dif