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.
Rock 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 MoreDeep beams are used in wide construction fields such as water tanks, foundations, and girders in multi-story buildings to provide certain areas free of columns. In practice it is quite often occurring to create web opening in deep beams to supply convenient passage of ventilation ducts, cable channels, gas and water pipes. Experimental studies of ten 10 deep beams were carried out, where two of them are control specimens without openings and eight with large web openings in the shear spans. The variables that have been adopted are the ratio of the shear span to the overall depth of the member cross-section, location and dimensions of the opening. Test results showed that there was a decrease in the load carrying capacity of deep bea
... Show MoreDeep beams are used in wide construction fields such as water tanks, foundations, and girders in multi-story buildings to provide certain areas free of columns. In practice it is quite often occurring to create web opening in deep beams to supply convenient passage of ventilation ducts, cable channels, gas and water pipes. Experimental studies of ten 10 deep beams were carried out, where two of them are control specimens without openings and eight with large web openings in the shear spans. The variables that have been adopted are the ratio of the shear span to the overall depth of the member cross-section, location and dimensions of the opening. Test results showed that there was a decrease in the load carrying capacity of deep bea
... Show MoreThis study was conducted to detect the relationship between organic content in the sediment of Rivers Tigris and Diyala, at two locations south of Baghdad, with some environmental factors and the benthic invertebrates and values of diversity indices. Monthly samples collected from the area for the period November 2007 to October 2008. Results showed differences in the physical and chemical characteristics of the two sites, Where the annual average in Tigris and Diyala were respectively for: water temperature (19, 20) C°, pH (8, 8), dissolved oxygen (4, 8) mg / l , Biochemical oxygen Demand BOD5 (3,44 ) mg/l, TDS (632,1585) mg / l, TSS (42, 44) mg / l, turbidity (28,74) NTU, and total hardness as CaCO3 (485,823) mg / l ,Sulfat
... Show MoreBack ground: Several devices with different physical bases have been developed for the clinical measurement of corneal thickness, they classified into 4 categories: Scheimpflug photography based, Slit –Scanning topography, optical coherence tomography (OCT) based and ultrasound (US) based.Objective:To evaluatethe precision of the new Scheimpflug –Placido disc corneal topography in measurement of corneal thickness and to compare the measured values with that obtained by US pachymetry.Methods: Setting of this study is Lasik center in Eye Specialty Private Hospital. Baghdad. Iraq.Eyes of healthy subjects were examined with the Sirius topography.3 consecutive measurements of central (CCT)and thinnest (TCT) corneal thicknesses were obtain
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