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.
Anthropogenic activities cause soil pollution with different serious pollutants, such as polycyclic aromatic hydrocarbon (PAHs) compounds. This study assessed the contamination of PAHs in soil samples collected from 30 sites divided into eight groups (residential areas, oil areas, agricultural areas, roads, petrol stations, power plants, public parks and electrical generators) in Basrah city-Iraq during 2019-2020. The soil characteristics including (moisture, pH, EC and TOC) were measured. Results showed the following ranges (soil moisture (0.03-0.18%),pH (6.90-8.16), EC (2.48-104.80) mS/cm and TOC (9.90-20.50%)). Gas Chromatography (GC) was used to measure PAHs in extracted soil samples. The total PAH range (499.96 - 5864.86) ng/g dr
... Show MoreTwo- dimensional numerical simulations are carried out to study the elements of observing a Dirac point source and a Dirac binary system. The essential features of this simulation are demonstrated in terms of the point spread function and the modulation transfer function. Two mathematical equations have been extracted to present, firstly the relationship between the radius of optical telescope and the distance between the central frequency and cut-off frequency of the optical telescope, secondly the relationship between the radius of the optical telescope and the average frequency components of the modulation transfer function.
Co-crystals are new solid forms of drugs that could resolve more than one problem associated with drugs formulations like solubility, stability, bioavailability, mechanical and tableting properties. A preliminary theoretical study for estimating the possible bonding between the co-crystal components (paracetamol and naproxen) was performed using the ChemOffice program. The results revealed a high possibility for bonding between paracetamol and naproxen and indicated the ability of molecular mechanics study to predict the co-crystal design.
In this work, four different methods were used for the preparation of three different ratios 1:1, 2:1, and 1:2 of paracetamol:naproxen co-crystals. The four
... Show MoreStream of Consciousness technique has a great impact on writing literary texts in the modern age. This technique was broadly used in the late of nineteen century as a result of thedecay of plot, especially in novel writing. Novelists began to use stream of consciousness technique as a new phenomenon, because it goes deeper into the human mind and soul through involving it in writing. Modern novel has changed after Victorian age from the traditional novel that considers themes of religion, culture, social matters, etc. to be a group of irregular events and thoughts interrogate or reveal the inner feeling of readers.
This study simplifies stream of consciousness technique through clarifying the three levels of conscious
... Show MoreBackground: Iron homeostasis is crucial to many physiological functions in the human body, such as cellular activity, erythropoiesis, and the innate immune response. Iron deficiency anemia may occur from obesity's ability to disturb iron homeostasis. Obesity may be seen as a pre-inflammatory condition with mild, ongoing systemic inflammation. Additionally, an increase in hepcidin levels by chronic inflammation causes iron insufficiency in obese people. For this reason, this current experiment is designed to investigate the iron profile and some hematological and inflammatory parameters in obese adults in the Kurdistan region-Iraq.
Subjects and Methods: The cross-sectional study w
... Show MoreAt present, the ability to promote national economy by adjusting to political, economic, and technological variables is one of the largest challenges faced by organization productivity. This challenge prompts changes in structure and line productivity, given that cash has not been invested. Thus, the management searches for investment opportunities that have achieved the optimum value of the annual increases in total output value of the production line workers in the laboratory. Therefore, the application of dynamic programming model is adopted in this study by addressing the division of investment expenditures to cope with market-dumping policy and to strive non-stop production at work.
The present work involved designing and synthesizing of a series of new. compounds which their molecules are composed from two biologically active components namely sulfamethoxazole or β-lactam containing drugs and cyclic imides. The target new compounds were synthesized by two steps in the first one a series of six bis (N-drug phthalamic acid_4-yl) ketone (1-6) were prepared from the reaction of sulfamethoxazole or β-lactam containing drugs with benzophenone 3, 3′, 4, 4′ -tetracarboxylic dianhydride.
In the second step, compounds (1-6) were introduced in dehydration reaction via fusion process producing the target compounds bis (N-drug phthalimidyl-4-yl) ketone (7-12). The antibacterial and antifungal high
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