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.
The aim of this work is to shed light on the importance of medicinal plants, especially those that have extracts that have a direct effect on human health. The study and identification of botany is necessary because human life has become closely linked to the life of plants as food . In addition to using plants as food, primitive man did not stop at this point, but rather developed their use to hunt prey and also used toxic plant materials in wars. With the passage of time, the ancient man was able to link the wild plants that cover the surface of the earth and the diseases that afflict him, so he used these plants or Parts of it are for treatment. A medicinal plant is defined as one or more of its parts that contain one or more che
... Show MoreBioindicators have an important role in assessing the quality of water bodies. Aquatic oligocheates, was used as a bioindicator to assess the sediment quality of Al-Hindyia and AL-Abbasyia river (branches of Euphrates River in Iraq). Two sites in each river have been chosen for this purpose, site S1 was located at Al-Hindyia River and S2 at Al-Abbasyia River. Some kinds of biological indices were used in this study, comprising the percentage of oligochaetes in benthic invertebrates, ranged from 20.3-60.16%. While the percentage of Tubificidae within benthic invertebrates was close 43.3-43.9%.Index of pollution D ranged from 0.13-0.21. The maximum percentage of aquatic oligochaetes to insects larvae of family
... Show MoreIn this research tri metal oxides were fabricated by simple chemical spray pyrolysis technique from (Sn(NO3)2.20 H2O, Zn(NO3)2.6 H2O, Cd(NO3)2.4 H2O) salts at concentration 0.1M with mixing weight ratio 50:50 were fabricated on silicon substrate n-type (111). (with & without the presence of grooves by the following diemensions (20μm width, 7.5μm depth) with thickness was about ( 0.1 ±0.05 µm) using water soluble as precursors at a substrate temperature 550 ºC±5, with spray distance (15 cm) and their gas sensing properties toward H2S gas at different concentrations (10,50,100,500 ppmv) in air were investigated at room te
... Show MoreAbstract—Background: Polycystic ovary syndrome (PCOS) is a prevalent hormonal disorder affecting reproductive- age women, often linked to metabolic issues like insulin resistance. Objective: this study aimed to evaluate ornithine decarboxylase (ODC) and ferric reducing capacity (FRC) levels in women with PCOS, with assess the effects of metformin and Primolut N treatment on their levels. Subjects and Methods: A case− control study was conducted with 150 married Iraqi women, categorized into three groups: 50 healthy controls, 50 untreated PCOS, 50 treated PCOS. Blood samples were analyzed for ODC, FRC levels and hormonal profiles. Statistical analysis applied independent t-test, Pearson’s correlation, ROC curve. Results: The ODC level
... Show MoreThe aim of this work is to shed light on the importance of medicinal plants, especially those that have extracts that have a direct effect on human health. The study and identification of botany is necessary because human life has become closely linked to the life of plants as food. In addition to using plants as food, primitive man did not stop at this point, but rather developed their use to hunt prey and also used toxic plant materials in wars. With the passage of time, the ancient man was able to link the wild plants that cover the surface of the earth and the diseases that afflict him, so he used these plants or Parts of it are for treatment. A medicinal plant is defined as one or more of its parts that contain one or more chemicals in
... Show MoreThe aim of this research is to employ starch as a stabilizing and reducing agent in the production of CdS nanoparticles with less environmental risk, easy scaling, stability, economical feasibility, and suitability for large-scale production. Nanoparticles of CdS have been successfully produced by employing starch as a reducing agent in a simple green synthesis technique and then doped with Sn in certain proportions (1%, 2%, 3%, 4%, and 5%).According to the XRD data, the samples were crystallized in a hexagonal pattern, because the average crystal size of pure CdS is 5.6nm and fluctuates in response to the changes in doping concentration 1, 2, 3, 4, 5 %wt Sn, to become 4.8, 3.9, 11.5, 13.1, 9.3 nm respectively. An increase in crystal
... Show MoreNew, simple and sensitive batch and Flow-injecton spectrophotometric methods for the determination of Thymol in pure form and in mouth wash preparations have been proposed in this study. These methods were based on a diazotization and coupling reaction between Thymol and diazotized procaine HCl in alkaline medium to form an intense orange-red water-soluble dye that is stable and has a maximum absorption at 474 nm. A graphs of absorbance versus concentration show that Beer’s law is obeyed over the concentration range of 0.4-4.8 and 4-80 µg.ml-1 of Thymol, with detection limits of 0.072 and 1.807 µg.ml-1 of Thymol for batch and FIA methods respectively. The FIA procedure sample throughput was 80 h-1. All different chemical and physical e
... Show MoreIn this research, the possibility of using waste wooden materials (reed and sawdust) was studied to produce sustainable and thermal insulation lightweight building units , which has economic and environmental advantages. This study is intended to produce light weight building units with low thermal conductivity, so it can be used as partitions to improve the thermal insulation in buildings. Waste wooden materials were used as a partial replacement of natural sand, in different percentages (10, 20, 30, and 40) % . The mix proportions were (1:2.5) (cement: fine aggregate) with w/c of 0.4. The values of 28 days oven dry density ranged between (2060-1693) kg/m3.The thermal conductivity decreased from (0.745 to 0.2
... Show MoreTo evaluate the bioactivity and the cytocompatibility of experimental Bioglass-reinforced polyethylene-based root-canal filling materials. The thermal properties of the experimental materials were also evaluated using differential scanning calorimetry, while their radiopacity was assessed using a grey-scale value (GSV) aluminium step wedge and a phosphor plate digital system. Bioglass 45S5 (BAG), polyethylene and Strontium oxide (SrO) were used to create tailored composite fibres. The filler distribution within the composites was assessed using SEM, while their bioactivity was evaluated through infrared spectroscopy (FTIR) after storage in simulated body fluid (SBF). The radiopacity of the composite fibres and their thermal properties were
... Show MoreCoconut milk is considered as a natural drink that enhances the immunity and it is enriched by calcium, iron, magnesium and vitamin (C) and it is also safe drink for kids and bacterial anti-oxdant, and it may be used in the natural juices instead of the whole milk (cow milk) which is added to some juices. This study aimed to determine the nutritrnal value and the sensory evaluation properties of the natural orange juice enriched by canned coconut milk &nb
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