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.
There are numbers of automatic translation services that internet users can choose to automatically translate a certain text, and Google translate is one of these automatic services that proposes over 51 Languages. The present paper sheds light on the nature of the translation process offered by Google, and analyze the most prominent problems faced when Google translate is used. Direct translation is common with Google Translate and often results in nonsensical literal translations, particularly with long compound sentences. This is due to the fact that Google translation system uses a method based on language pair frequency that does not take into account grammatical rules which, in turn, affects the quality of the translation. The
... Show MoreIn this research various of 2,5-disubstituted 1,3,4-oxadiazole (Schiff base, oxo-thiazolidine , and other compounds) were synthesized from 2,5-di(4,4?- amino-1,3,4-oxadiazole ) which use quently synthesized from mixture of 4-amino benzoic acid and hydrazine in the presence of polyphosphorus acid. The synthesized compounds were characterized by using some Spectral data (UV, FT-IR, and 1H-NMR).
This research examines the scientific impact of Al-Hafiz Sharaf al-Din al-Damiati, who descended from a famous scholarly family known as (Al-Damiati) in reference to the city of Damietta in Egypt. This family was distinguished by producing scholars and writers during the Ayyubid and Mamluk eras, the most prominent of whom was Sharaf al-Din. He was preceded by a scholar of no lesser scientific stature, Shams al-Din al-Damiati (d. 693 AH), who was famous for his knowledge of the science of readings. Sharaf al-Din al-Damiati was famous for his mastery of the science of hadith and genealogy. The political situation that prevailed during his era was represented by the occupation of the city of Baghdad in 656 AH/1258 AD, the end of the Abbasid Ca
... Show MoreThe performance analyses of 15 kWp (kW peak) Grid -Tied solar PV system (that considered first of its type) implemented at the Training and Energy Research Center Subsidiary of Iraqi Ministry of Electricity in Baghdad city has been achieved. The system consists of 72 modules arranged in 6 strings were each string contains 12 modules connected in series to increase the voltage output while these strings connected in parallel to increase the current output. According to the observed duration, the reference daily yields, array daily yields and final daily yields of this system were (5.9, 4.56, 4.4) kWh/kWp/day respectively. The energy yield was 1585 kWh/kWp/year while the annual total solar irradiation received by solar array system was 198
... Show MoreIn this study, the photodegradation of Congo red dye (CR) in aqueous solution was investigated using Au-Pd/TiO2 as photocatalyst. The concentration of dye, dosage of photocatalyst, amount of H2O2, pH of the medium and temperature were examined to find the optimum values of these parameters. It has been found that 28 ppm was the best dye concentration. The optimum amount of photocatalyst was 0.09 g/75 mL of dye solution when the degradation percent was ~ 96 % after irradiation time of 12 hours, while the best amount of hydrogen peroxide was 7μl/75 mL of dye solution at degradation percent ~97 % after irradiation time of 10 hours, whereas pH 5 was the best value to carry out the reaction at the highest degradation percent. In additio
... Show MoreOptical fiber technology is without a doubt one of the most significant phases of the communications revolution and is crucial to our daily lives. Using the free version (2022) of RP Fiber Calculator, the modal properties for optical fibers with core radii (1.5−7.5) μm, core index (1.44−1.48) and cladding index (1.43−1.47) have been determined at a wavelength of 1000 nm. When the fiber core’s radius is larger than its operating wavelength, multimode fibers can be created. The result is a single-mode fiber in all other cases. All of the calculated properties, it has been shown, increase with increasing core radius. The modes’ intensity profiles were displayed.