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.
Anthropogenic activities cause soil pollution with different serious pollutants, such as polycyclic aromatic hydrocarbon (PAHs) compounds. This study assessed the contamination of PAHs in soil samples collected from 30 sites divided into eight groups (residential areas, oil areas, agricultural areas, roads, petrol stations, power plants, public parks and electrical generators) in Basrah city-Iraq during 2019-2020. The soil characteristics including (moisture, pH, EC and TOC) were measured. Results showed the following ranges (soil moisture (0.03-0.18%),pH (6.90-8.16), EC (2.48-104.80) mS/cm and TOC (9.90-20.50%)). Gas Chromatography (GC) was used to measure PAHs in extracted soil samples. The total PAH range (499.96 - 5864.86) ng/g dr
... Show MoreCo-crystals are new solid forms of drugs that could resolve more than one problem associated with drugs formulations like solubility, stability, bioavailability, mechanical and tableting properties. A preliminary theoretical study for estimating the possible bonding between the co-crystal components (paracetamol and naproxen) was performed using the ChemOffice program. The results revealed a high possibility for bonding between paracetamol and naproxen and indicated the ability of molecular mechanics study to predict the co-crystal design.
In this work, four different methods were used for the preparation of three different ratios 1:1, 2:1, and 1:2 of paracetamol:naproxen co-crystals. The four
... Show MoreObjective: Atorvastatin therapy is now recommended for reduction of cardiovascular risk in type 2 diabetic patients (T2DM), based on convincing evidence of reductions in mortality and vascular events in major clinical outcome trials. The aim is to evaluate the effects of atorvastatin on proinflammatory markers (TNF-α, IL-6), HbA1c andleptin in obese patients with type 2 diabetes. Methods: Sixty fivenewly diagnosed T2DM patients were randomly allocated into 2 groups; group I treated with metformin only; in group II atorvastatin was added with metformin. Twenty healthy subjects were enrolled as control group. While maintaining their usual eating habits, fasting blood samples were collected at baseline and after 12 weeks of treatment. Results
... Show MoreThis study was aimed to monitor oral zinc sulfate role on local cervical proinflammatory cytokines in HPV-infected women comparing with these cytokines before treatment application. A cervical secretion got from 28 infected women before and after treatment with zinc sulfate, these samples assessed various markers of inflammation including interleukin-1β, IL-8, and IL-12. Results manifested that improve and clear the cervical HPV infections after three months of zinc treatment 46.43% and 21.43%, respectively. Viral infections with single and multiple HPV high-risk types are raising of studied cytokines after 3-month compared with single HPV low-risk type. Moreover, this increasing was statistically significant only in IL-12 and IL-1. Women
... Show MoreHydrogels are hydrophilic biocompatible polymers that can be used as a drug delivery material in different medical branches, including vital pulp therapy. The aim of this study is to characterize the physical and biological properties of the newly developed formula as a candidate direct pulp-capping material. The hydrogel composite was prepared from natural and synthetic origins (polyvinyl alcohol (PVA), hyaluronic acid (HA), and sodium alginate (SA)) with the incorporation of bioactive Moringa. Different formulas of hydrogel containing different concentrations were evaluated for physicochemical (FTIR, XRD, SEM, degradation, and swelling), mechanical (viscosity, folding endurance, film thickness), and biological (antioxidant, antibacterial,
... Show MoreIn the current research, the work concentrated on studying the effect of curvature of solar parabolic trough solar collector on wind loading coefficients and dynamic response of solar collector. The response of collector to the aerodynamic loading was estimated numerically and experimentally. The curvature of most public parabolic trough solar collectors was investigated and compared. The dynamic response of solar collector due to wind loading was investigated by using numerical solution of fluid-structure interaction concept. The experimental work was done to verify the numerical results and shows good agreement with numerical results. The numerical results were obtained by using finite element software package (ANSYS 14). It was found
... Show MoreStream of Consciousness technique has a great impact on writing literary texts in the modern age. This technique was broadly used in the late of nineteen century as a result of thedecay of plot, especially in novel writing. Novelists began to use stream of consciousness technique as a new phenomenon, because it goes deeper into the human mind and soul through involving it in writing. Modern novel has changed after Victorian age from the traditional novel that considers themes of religion, culture, social matters, etc. to be a group of irregular events and thoughts interrogate or reveal the inner feeling of readers.
This study simplifies stream of consciousness technique through clarifying the three levels of conscious
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