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.
Solanum americanum is a new annual shrubby plant seen recently in fields and gardens of Baghdad city. A new species is described and illustrated, inhabit wet or semi dry places and have consequently a mesophytic habit. A detailed morphological study of the stems, leaves, Inflorescence, flower, male and female reproductive organs and fruits has been done, revealed several interesting taxonomic characteristics, which have not previously been studied in Iraq. Also, anatomical studies reveals constant taxonomical characteristics such as the presence of anthocayanine in outer row of epidermis, distinct chlorenchyma in whole cortex, the wide pith of stems, and presence of distinct mesophyll that differentiated into palisade layer and spongy laye
... Show MoreThe work demonstrates the effect of cold atmospheric plasma (CAP) on adult female rats suffering from osteoporosis, the used plasma was generated by a floating electrode-dielectric barrier discharge system with an electrode diameter of 3 cm. The output power was from (12-20) watts. The effect of non-thermal plasma was observed on rats with various exposure times of 20, 30, and 40 sec. It was noted that the blood calcium percentage of animals exposed to cold plasma increased, as well as an increase in the level of vitamin D3 at the same time, it is noted that there is no effect on parathyroid hormone level. For the thyroid gland, it is noticed an increase in the level of T3, and T4 hormones in the blood during the period of induction for
... Show MoreGypseous soil is considered as a problematic soil for embankment construction, however, implementation of emulsified asphalt as a stabilization agent could be a proper solution for enhancing its properties as a subgrade soil. In this work, the sustainability of asphalt stabilized soil has been assessed in terms of its resistance to cyclic (freezing-thawing) and (heating-cooling) processes. Specimens have been prepared at optimum fluid content (moisture and emulsion) and tested under direct shear stresses while subjected to 30 cycles of (freezing-thawing) and (heating-cooling). Both of dry and soaked testing conditions have been implemented. Data have been observed after each 10 cycles, and compared with that of reference mix. It was conclud
... Show MoreBeen using a pv system program to determine the solar window for Baghdad city . the solar window for any location can be determine by deviating left and right from the geographical south as well as deviation according to the amount of tilt angle with the horizon for fixed panel so that will not change the average of solar radiation incident over the whole year and this lead to help in the process of installation of fixed solar panel without any effect on annual output .the range of solar window for Baghdad city between two angles ( -8 - +8 ) degrees left to right of the geographical south and tilt angle that allowed for the horizon range between angles (21- 30) degrees so that the amount of solar radiation that falling on the solar pan
... Show MoreIn this research, a numerical simulation was conducted to study the behavior of the scouring pattern and the effect of spacing between bridge piers at specified hydraulic conditions such as velocity, depth of flow, and the sediment effective diameter. Moreover, the cross-section shape of piers and their effect on the scouring depth around bridge piers was studied, using Computational Fluid Dynamics (CFD), ANSYS (Fluent) software. A comparison of the simulation results obtained with previous laboratory investigations was done to verify the validity of the numerical model. Generally, the scour pattern using the CFD software gave good agreement with the experimental study. A reversed pro
Modifying of HY/Zeolite is by loading nickel for applying catalyst in thermal catalytic cracking of furfural extract-40 from the lubricating base oil unit. The study involved the characterizing of HY-zeolite and promoted catalyst with nickel by X-ray diffraction analysis, Scanning electron microscopy (SEM), BET (Brunauer, Emmett, and Teller), and infrared ray analyses FTIR. The catalytic thermal cracking tubular reactor with a fixed bed with two type catalysts; HY/zeolite and Ni HY/zeolite, individually at a temperature of 580oC with LHSV 5h-1 was investigated. The results indicated that increase the conversion of catalytic cracking of furfural extract-40 also increases the yield of useful petroleum
... Show MoreIn this study, plain concrete simply supported beams subjected to two points loading were analyzed for the flexure. The numerical model of the beam was constructed in the meso-scale representation of concrete as a two phasic material (aggregate, and mortar). The fracture process of the concrete beams under loading was investigated in the laboratory as well as by the numerical models. The Extended Finite Element Method (XFEM) was employed for the treatment of the discontinuities that appeared during the fracture process in concrete. Finite element method with the feature standard/explicitlywas utilized for the numerical analysis. Aggregate particles were assumedof elliptic shape. Other properties such as grading and sizes of the aggr
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