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 time series of statistical methods mission followed in this area analysis method, Figuring certain displayed on a certain period of time and analysis we can identify the pattern and the factors affecting them and use them to predict the future of the phenomenon of values, which helps to develop a way of predicting the development of the economic development of sound
The research aims to select the best model to predict the number of infections with hepatitis Alvairose models using Box - Jenkins non-seasonal forecasting in the future.
Data were collected from the Ministry of Health / Department of Health Statistics for the period (from January 2009 until December 2013) was used
... Show MoreAge and BMI may be used to diagnosis of thyroid autoimmune disease. One hundred Iraqi women with age ranged from 18 to 60 years participate in this research, 50 of them were hypothyroidism patients, 30 were hyperthyroidism patients and the other 20 were euthyroidism served as controls. Blood samples were collected from the studied subjects to determine thyroid profile [free triiodothyronine (FT3), free tetraiodothyronine (FT4) and thyroid stimulating hormone (TSH)], thyroid antibodies [anti-thyroid peroxidase (anti-TPO), anti-thyroglobulin (anti-Tg), and anti-thyroid stimulating hormone receptor (anti-TSHR)], and levels of vitamin D (vit D), calcium (Ca), and phosphorus (P) using different analysis techniques. When the effect of age
... Show MoreAbstract Background:Breast cancer is the most common female cancer worldwide. Although mastectomy is considered the treatment of choice for the majority of cases of breast cancer; a noticeable percentage of breast cancer survivors claim they were never advised about reconstruction. It has been proven that breast reconstruction helps breast cancer survivors to overcome the trauma of their diagnosis and improve their psychological well-being.Objectives: To assess the level of awareness and expectations regarding breast reconstruction surgery among female with breast cancer survivors in Baghdad, and to find if there is association between sociodemographic data and expectations of breast reconstruction.Methodology: This is a cross sectional stu
... Show MoreRock failure during drilling is an important problem to be solved in petroleum technology. one of the most causes of rock failure is shale chemical interaction with drilling fluids. This interaction is changing the shale strength as well as its pore pressure relatively near the wellbore wall. In several oilfields in southern Iraq, drilling through the Tanuma formation is known as the most challenging operation due to its unstable behavior. Understanding the chemical reactions between shale and drilling fluid is determined by examining the features of shale and its behavior with drilling mud. Chemical interactions must be mitigated by the selection of suitable drilling mud with effective chemical additives. This study is describing t
... Show MoreDuring infection, T. gondii disseminates by the circulatory system and establishes chronic infection in several organs. Almost third of humans, immunosuppressed individuals such as HIV/AIDS patients, cancer patients, and organ transplant recipients are exposed to toxoplasmosis. Therefore, the study aimed to investigate the possibility that Toxoplasma infection could be a risk factor for COVID-19 patients and its possible correlation with C-reactive protein and ferritin. Overall 220 patients referred to the Al Furat General Hospital, Baghdad, Iraq were enrolled from 2020–2021. All serum samples were tested for T. gondii immunoglobulins (IgG and IgM) antibodies, C-reactive protein and ferritin levels. In patients with COVID-19, the results
... Show MoreThe oil and gas production industry is considered the most important industries in the modern world because of its large relative significance among the group of energy recourses required for the world, where the natural resources represent the oil and natural gas fields, phosphate, gold, coal, forests and others. The most important advantage of the natural resources is its need for huge financial investments for a relatively long period of time from the beginning of the work until the start of extracting natural resources. Also, there are numerous cases where the natural source is not feasible exploited economically and is not discovered until after the passage of a long period of time from the start of work and paying relatively high a
... Show MoreTwo types of monofloral Malaysian honey (Gelam and Nenas) were analyzed to determine their antioxidant activities and total phenolic and flavonoid contents, with and without gamma irradiation. Our results showed that both types of honey can scavenge free radicals and exhibit high antioxidant-reducing power; however, Gelam honey exhibited higher antioxidant activity (p < 0.05) than Nenas honey, which is in good correlation (r = 0.9899) with its phenolic contents. Interestingly, we also noted that both irradiated honeys have higher antioxidant activities and total phenolic and flavonoid contents compared to nonirradiated honeys by Folin-Ciocalteu and UV-spectrophotometry methods, respectively. However, HPLC analysis for phenolic co
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