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.
Research Summary
Praise be to God, and may blessings and peace be upon the Messenger of God. As for:
The Noble Qur’an is the constitution of life, and a comprehensive educational approach that deals with individuals comprehensively, as it organizes worldly and eschatological life, and it is a curriculum concerned with organizing life starting with individuals and the family until the establishment of states, and from its comprehensiveness is reform, guidance and establishing boundaries. They have a disease in their hearts. They are exposed to this and are trying, by falsehood, to subjugate the Islamic world with man-made laws set by the West. Their aim is to distance people from
... Show MoreThe topic of (pilgrims) of the old and modern subjects at the same time, as it extends his foot and is associated with the beginning of speech and argument, a modern because it is based on studies and research (and the theory of pilgrims) from (Austin and Cyril) through (Charles Breman) to (Aristotle) ), It is worth mentioning here to mention the role of (Hazem al - Qartagni) in mentioning the value of the pilgrimage of hair and saying the use of persuasion in the hair, is palatable and acceptable. Hence our research applied these views, and we chose the pendants as a model for that matter.
Biomarkers such as Interleukin-6 (IL-6), Procalcitonin (PCT), C-reactive protein (CRP) and Neutrophil-Lymphocyte Ratio (NLR) have a role in the pathogenesis of severe coronavirus disease 2019 (COVID-19). The aim of this study was to explore the differences between serum levels of such biomarkers in severe and non-severe COVID-19 cases and compare them with normal people and to evaluate the sociodemographic variables and chronic diseases effect on the severity of COVID-19. The study included 160 subjects, divided into two groups, a case group of 80 patients, and a control group of 80 normal persons. The case group was divided into two subgroups: 40 severe COVID-19 patients and 40 patients with non-severe disease. Blood IL-6 was asses
... Show MoreThe actor has mechanisms that were applied in the performance، as it formed a style in the theatrical form (weird)، and the researcher deliberately studied these mechanisms and divided them into four chapters.
The researcher divided it into two sections، the first is the actor's performance requirements، and the second is the boring performance methods in the directors' theater، and then the researcher concluded the second chapter with the most important indicators.
As for the third chapter، the researcher determined the society of his research and the method of selecting the sample (strange) and analyzing the sample and concluded with the most important results of the sample analysis.
A spectrophotometric- reverse flow injection analysis (rFIA) method has been proposed for the determination of Nitrazepam (NIT) in pure and pharmaceutical preparations. The method is based upon the coupling reaction of NIT with a new reagent O-Coumaric acid (OCA) in the presence of sodium periodate in an aqueous solution. The blue color product was measured at 632 nm. The variation (chemical and physical parameters) related with reverse flow system were estimated. The linearity was over the range 15 - 450 µg/mL of NIT with detection limits and limit of quantification of 3.425 and 11.417 µg mL-1 NIT,respectively. The sample throughput of 28 samples
... Show MoreThe corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa
... Show MoreThe current study aimed to identify the morphological description and branches of the bronchial tree and lung for the weasel
Every body has a size and mass that distinguishes it from others and makes it different from others. Some of these bodies are huge and large in size, and some are small and light in weight. Among these masses and bodies are some that are dealt with by their size and weight, each according to its quantity, weight, and cheapness. This is why they created quantities by which these weights and quantities could be estimated, so they used measures and weights for that. Objectives: The research aims to know some measures and weights, such as the wife’s maintenance, the amount of zakat, etc.I found it to be a widely spread topic, and widely used in the folds of jurisprudence. During my reading of jurisprudence books, I found jurists using many qu
... Show MoreThe present paper respects 'inversion' as a habit of arranging the language of modern English and Arabic poetry . Inversion is a significant phenomenon generally in modern literature and particularly in poetry that it treats poetic text as it is a violator to the ordinary text. The paper displays the common patterns and functions of inversion which are spotted in modern English and Arabic poetry in order to show aspects of similarities and differences in both languages. It concludes that inversion is most commonly used in English and Arabic poetry in which it may both satisfy the demands of sound correspondence and emphasis. English and Arabic poetic languages vary in extant to their manipulation of inverted styles as they show changeable f
... Show MoreThe anatomical features of Agave americana L. leaf have been described, transverse sections of the leaf have been examined, the epidermis is single-layered on both surfaces, the stomata are sunken and mesophyll is (2-3) layers of parenchyma cells, vascular bundles are collateral type. The pollen of A. americana was studied. The observation was made with L.M. (Light microscope) and S.E.M. (Scanning electron microscope) to determine the significance of pollen features as taxonomic characters. The pollen was monades, homopolar, monosulcate, and with large size, subprolate in shape from P/E ratio (Polar axis/ Equatorial diameter) and furrow length and width, exine thickness and ornamentation.