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.
Objectives: The purpose of the study is to ascertain the relationship between the training program and the socio-demographic features of patients with peptic ulcers in order to assess the efficiency of the program on patients' nutritional habits.
Methodology: Between January 17 and October 30 of 2022, The Center of Gastrointestinal Medicine and Surgery at Al-Diwanyiah Teaching Hospital conducted "a quasi-experimental study". A non-probability sample of 30 patients for the case group and 30 patients for the control group was selected based on the study's criteria. The study instrument was divided into 4 sections: the first portion contained 7 questions about demographic information, the second sect
... Show MoreIn parallel with the shell model using the harmonic oscillator's single-particle wave functions, the Hartree-Fock approximation was also used to calculate the neutron skin thickness, the mirror charge radii, and the differences in proton radii for 13O-13B and 13N-13C mirror nuclei. The calculations were done for both mirror nuclei in the psdpn model space. Depending on the type of potential used, the calculated values of skin thickness are affected. The symmetry energy and the symmetry energy's slope at nuclear saturation density were also determined, and the ratio of the density to the saturation density of nuclear matter and the symmetry energy has a nearly linear correlation. The mirror ener
... Show MoreThe accountants are preparing the financial statements under the Monetary Unit Stability Assumption without taking into consideration the changement of prices for the monetary unit. The income statement accounts containing different items of expenses and revenues. These items are not paid or obtained at one date, because the value of monetary unit is changing from one date to another , also the financial position contains different items of current and fixed assets, also contains different items of long-term liabilities and ownership rights, the continuity of applying historical cost principle will make the financial statements misleading, The adoption of financial analyst of these statements will affects
... Show MoreThis work is aiming to study and compare the removal of lead (II) from simulated wastewater by activated carbon and bentonite as adsorbents with particle size of 0.32-0.5 mm. A mathematical model was applied to describe the mass transfer kinetic.
The batch experiments were carried out to determine the adsorption isotherm constants for each adsorbent, and five isotherm models were tested to choose the best fit model for the experimental data. The pore, surface diffusion coefficients and mass transfer coefficient were found by fitting the experimental data to a theoretical model. Partial differential equations were used to describe the adsorption in the bulk and solid phases. These equations were simplified and the
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Cumhuriyet Üniversitesi Fen-Edebiyat Fakültesi Sosyal Bilimler Dergisi | Volume: 48 Issue: 2
Money laundering is consider a crime in legal perspective and aphenomenon of negative effects in economic and Social perspective for thevarious countries of the world by the diversity of their economies to make thebadly damaged in the banking service and its reputation in some cases may leadto bankruptcy of banks, and the fact that banks is one of the most importantcircles that revolve the illicit funds, Due to its branched the banking operations,speed and overlap and increase it's complicated with the progress of bankingoperations and the use of electronic services modern here's challenges atvarious levels between the application of the legislation to combat moneylaundering and between actual fact it must find ways and means of legislat
... Show MoreAbstract As the United Nations approaches its 70th anniversary, the world is going through the most severe accumulation of serious international security failures in recent memory, challenging the UN Security Council’s ability to address them effectively. Over the past four years, crises in Libya, Syria and Ukraine have precipitated a worrisome erosion of great power relations that has complicated Security Council decision making on a number of trouble spots. Its inability to devise consensus responses to the escalating civil war in Syria has been particularly troubling, resulting in the regional spill over into Iraq and the emergence of Islamic State as a new threat to peace in the region and beyond. Meanwhile, the UN’s often under
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