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 thyroid gland is a vital part of the overall endocrine system, which is regulated some of body function as oxygen use, basal metabolic rate, growth, cellular metabolism and development This study shed light on a number of extracts that have been shown to have beneficial effects on the thyroid and its function, as well as the various factors linked to thyroid dysfunction. The experiment was conducted to determine the effect of a mixture of two extracts of "Fucus vesiculosus (150 mg/ kg) with Coleus forskohlii (1000 mg/ kg) and Rosmarinus officinalis (220 mg/ kg) with Camellia sinensis (1.25 mg/ kg)" on thyroid hormones as well as lipids profile and tested the effectiveness of two drugs one of them stimulates the hormones of the thyroid (
... Show MoreCefixime is an antibiotic useful for treating a variety ofmicroorganism infections. In the present work, tworapid, specific, inexpensive and nontoxic methods wereproposed for cefixime determination. Area under curvespectrophotometric and HPLC methods were depictedfor the micro quantification of Cefixime in highly pureand local market formulation. The area under curve(first technique) used in calculation of the cefiximepeak using a UV-visible spectrophotometer.The HPLC (2nd technique) was depended on thepurification of Cefixime by a C18 separating column250mm (length of column) × 4.6 mm (diameter)andusing methanol 50% (organic modifier) and deionizedwater 50% as a mobile phase. The isocratic flow withrate of 1 mL/min was applied, the temper
... Show MoreDisasters, crises and wars are a serious and unforeseen threat. The capacity of the early warning system to monitor such crises is therefore crucial. The ability to make quick decisions in a short time is necessary to prevent crises from occurring. Here, the role and effectiveness of the early warning system emerges through its ability to monitor, record and analyze signals. It can also be evidenced by its ability to immediately convey these indicators to the concerned authorities to take measures that ensure these conflicts and disasters do not worsen. The system’s ability to detect disasters and crises, identify the crisis and its type, and use the scientific method and common sense to deal with it is something that contributes to findi
... Show MoreBreast cancer is one of the most widespread cancers,depending on World Health Organization, cancer calculated for approximately 7.6 million incidences in 2008, whoever expected elevation in incidence is about 13.1 million in 2030. So that the current research investigates vitamin D role in the occurrence of this disease and explains if vitamin D has a positive effect on the incidence of disease, as well as measuring parathyroid hormone and estrogen levels. Three groups were included in this analysis: control healthy women, benign and malignant breast tumor women. All cases that were selected at the beginning of the disease diagnosis. According to statistical values vitamin D showed highly significant (P<0.001) decrease in benign (3.74±2.33
... Show MoreCopper (Cu) is an essential trace element for the efficient functioning of living organisms. Cu can enter the body in different ways, and when it surpasses the range of biological tolerance, it can have negative consequences. The use of different nanoparticles, especially metal oxide nanoparticles, is increasingly being expanded in the fields of industry and biomedical materials. However, the impact of these nanoparticles on human health is still not completely elucidated. This comparative study was conducted to evaluate the impacts of copper oxide nanoparticles (CuO NPs) and copper sulphate (CuSO4 0.5 (H2O)) on infertility and reproductive function in male albino mice BALB/c. Body weight, the weight of male reproductive organs, mal
... Show MoreBackground: Hyperplastic polyps account for 30–93% of gastric polyps. Recently, there have been studies about the development of dysplasia in this type of polyp. Every cell in the body contains the p53 gene, which has anti-cancer properties. Objective: The sensitivity of immunohistochemical expression of p53 is evaluated among gastric hyperplastic polyps with and without dysplasia and gastric adenomatous polyps to know its usefulness as a diagnostic marker. Methods: A retrospective cross-sectional study was done on fifty formalin-fixed paraffin-embedded blocks of gastric polyps (44 hyperplastic polyps without dysplasia, 3 hyperplastic polyps with dysplasia, and 3 adenomas). Cases were collected from the archives of the pathology d
... Show MoreThis study was aimed to investigate the response of two types of ornamental herbaceous plants (Wedelia trilobata and Jacobaea maritima 'Cirrus') to different agricultural environments and the application of potassium silicates to the living walls system LWS (Felt layer system) under the climate conditions of Baghdad city. Each experiment involved the cultivation of a different plant species, and the study duration was from September 15, 2021, to August 1, 2022. A Strip-Plot Design experiment was conducted using two factors: factor M with four levels of substrates (50% peatmoss and perlite (M1), 50% Vermicompost and perlite (M2), 50% Water hyacinth compost and perlite (M3), 50% wheat straw compost and perlite (M4)) and factor S with
... Show MoreАннотация
Взгляд на пол как на комплексное социальное отношение означает,что роль женщины в истории следует рассматривать не просто как новый для исторической науки предмет исследования, а как обойденный вниманием ученых вопрос об отношениях между людьми или группами людей.
Женщина играет особую и важную роль в обществе , даже скажут ,что она половина нашего общества ,поэтому она яв
... Show MoreThe spray quality of two spraying agents with different physical properties was investigated under laboratory conditions to find whether the measurement of deposited drops could be affected by spraying those agents. The first spraying agent Moddus, which is a plant growth regulator, has a surface tension of 28 mN m-1 with almost half the value of the second spraying agent Kelpak (58 mN m-1). A mini boom sprayer containing three flat fan nozzles (XR 11003) was used in the test with three traveling speeds (4.74, 5.42 and 8.13 km. h-1). The test was performed to evaluate the quality of spray drops (spray coverage, spray density and stains diameter) after they were deposited on water sensitive papers (WSP). The results showed a higher ability o
... Show Moregenerator the metal conductor is replaced by conducting gas plasma.