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 current study shows the cytotoxicity effect of the Crassula ovata n-hexane extract on esophagus can¬cer. C. ovata is a perennial succulent plant belonging to the Crassulaceae family. In Africa, the leaves were used medicinally to cure epilepsy and diarrhoea by boiling them in milk. The hexane fraction, which is obtained through the maceration method, demonstrates the presence of many compounds that have an anticancer effect, which are ob¬tained by gas chromatography - mass spectroscopy. The phytosterol compound was isolated by a preparative thin layer chromato¬graph and was identified by liquid chromatography - mass spectroscopy. The hexane fraction was found to possess a strong anticancer effect against esophagus cancer. 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).
Industrial dyes are major pollutants in wastewater and river water with an initial visible concentration of 1 mg/L. Recent studies have shown the possibility of using polyphenol oxidase in catalytic biological treatment due to its ability to oxidize a large number of dyes and pollutants in wastewater and the flexibility to work in wide ranges of temperature, pH and salinity. It is easy availability as well as the low economic cost resulting from its use in biological treatments, this enzyme polyphenol oxidase was used. The findings in this study showed that the extraction of polyphenol oxidase (PPO) from potato peel was homogenized with potassium phosphate buffer (0.1 M, pH 7) at a ratio of 1:10 (weight: volume) for two min. The res
... Show MoreIn this work the radioactive wastes in the Old Russian
Cemetery Al -Tuwaitha site were classified according to risks for
workers who are involved in the retrieval process. The exposure
assessment results expressed as estimates of radionuclide intakes by
inhalation and ingestion, exposure rates and duration for external
exposure pathways, and committed effective dose equivalents to
individuals from all relevant radionuclides and pathways. Results
showed the presence of natural radionuclides Ra-226, Th-234 and K-
40, as well as the produced radionuclide Cs-137 and Eu-152 in the
cemetery wells. The absorbed doses from the waste were classified to
two categories; exempt waste and low level waste according to
Background: Bone defect healing is a multidimensional procedure with an overlapping timeline that involves the regeneration of bone tissue. Due to bone's ability to regenerate, the vast majority of bone abnormalities can be restored intuitively under the right physiological conditions. The goal of this study is to examine the immunohistochemistry of bone sialoprotein in order to determine the effect of local application of bone sialoprotein on the healing of a rat tibia generated bone defect. Materials and Methods: In this experiment, 48 albino male rats weighing 300-400 grams and aged 6-8 months will be employed under controlled temperature, drinking, and food consumption settings. The animals will be subjected to a surgical procedure o
... Show MoreThe corrosion of carbon steel in single phase (water with 0.1N NaCl ) and two immiscible phases (kerosene-water) using turbulently agitated system is investigated. The experiments are carried out for Reynolds number (Re) range of 38000 to 95000 corresponding to rotational velocities from 600 to 1400 rpm using circular disk turbine agitator at 40 0C. In two-phase system test runs are carried out in aqueous phase (water) concentrations of 1 % vol., 5 % vol., 8% vol., and 16% vol. mixed with kerosene at various Re. The effect of Reynolds number (Re), percent of dispersed phase, dispersed drops diameter, and number of drops per unit volume on the corrosion rate is investigated and discussed. Test runs are carried out using two types of
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