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.
Aim: To evaluate the cytotoxic activity of newly synthesized a series of novel HDAC inhibitors comprising sulfonamide as zinc binding group and Isatin derivatives as cap group joined by mono amide linker as required to act as HDAC inhibitors. Materials and Methods: The utilization of sulfonamide as zinc binding group joined by N-alkylation reaction with ethyl-bromo hexanoate as linker group that joined by amide reaction with Isatin derivatives as cap groups which known to possess antitumor activity in the designed of new histone deacetylase inhibitors and using the docking and MTT assay to evaluate the compounds. Results: Four compounds have been synthesized and characterized successfully by ART-FTIR, NMR and ESI-Ms. the compounds w
... Show MoreSoils encounter cyclic loading conditions in situ, for example during the earthquakes and in the construction sequences of pavements. Investigations on the local scale displacements of the soil grain and their failure patterns under the cyclic loading conditions are relatively scarce in the literature. In this study, the local displacement fields of a dense sand layer interacting with a rigid footing under the plane-strain condition are examined using both experiments and simulations. Three commonly used types of cyclic loading conditions were applied on the footing. Digital particle image velocimetry (DPIV) is used to measure the local scale displacement fields in the soil, and to understand the ev
In this research local wheat peel was used as an adsorbent surface for removal of Azure B (AB) dye from the aqueous solution. The adsorption process was performed at different experimental parameters, equilibrium time, temperature, ionic strength and solution pH. The isotherms of adsorption are of H-type as compared with Giles curves and the adsorption data were coincide with Freundlich equation. The adsorption kinetic data were analyzed using pseudo- first and second order kinetic models. The effect of temperature was studied and the amount of dye adsorbed was found to increase with the increasing of temperature from 25 to 50 oC. The values of thermodynamic functions like enthalpy and entropy have been estimated. The quantity of adso
... Show MoreBackground: Although bleaching is typically considered a safe procedure, various investigations have found minor negative effects and changes in mineral composition. The aim was to Evaluate and compare the efficacy of using Nanohydroxyapatite serum on surface microhardness of enamel surface before and after bleaching with chemically cured Boost bleaching. Material and methods: ten sound human permanent upper and lower premolar teeth were used and their roots were removed 2 mm apically to the cementoenamel junction, the crowns were sectioned mesiodistally into two halves buccal and lingual/palatal, the buccal surface was further subdivided into two halves. The samples were embeded in an acrylic resin, resulting in 30 specimens divide
... Show MoreThe current research deals with thought and emotion and their role in interior design, and in the firstchapter, the research problem was identified through contemplation and an extensive study of theextent of the possibility of representing thought and emotion and shedding light on them according towhat the research seeks to express, which theorizations in the field of interior design have not beenexposed to. The importance of the research was manifested in being a cognitive addition to researchersin the field of interior design in the College of Fine Arts and its corresponding colleges, to benefit from ascientific material that is unique in dealing with the terms of thought and emotion in designs for publicinterior spaces by studying the d
... Show MoreIn this research, titanium dioxide nanoparticles (TiO2 NPs) were prepared through the sol-gel process at an acidic medium (pH3).TiO2 nanoparticles were prepared from titanium trichloride (TiCl3) as a precursor with Ammonium hydroxide (NH4OH) with 1:3 ratio at 50 °C. The resulting gel was dried at 70 °C to obtain the Nanocrystalline powder. The powder from the drying process was treated thermally at temperatures 500 °C and 700 °C. The crystalline structure, surface morphology, and particle size were studied by using X-ray diffraction (XRD), Atomic Force Microscopy (AFM), and Scanning Electron Microscope (SEM). The results showed (anatase) phase of titanium dioxide with the average grain size
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