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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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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.

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Pharmacy Research
Design and in vitro characterization of bisacodyl as a hollow-type suppositories
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Publication Date
Fri Jan 01 2021
Journal Name
Ieee Access
Proposition of New Ensemble Data-Intelligence Models for Surface Water Quality Prediction
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Publication Date
Wed May 25 2016
Journal Name
Oncolytic Virotherapy
Newcastle disease virus, rituximab, and doxorubicin combination as anti-hematological malignancy therapy
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Hematological malignancies are important diseases that need more powerful therapeutics. Even with current targeting therapies, such as rituximab and other chemotherapeutic agents, there is a need to develop new treatment strategies. Combination therapy seems the best option to target the tumor cells by different mechanisms. Virotherapy is a very promising treatment modality, as it is selective, safe, and causes cancer destruction. The Iraqi strain of Newcastle disease virus (NDV) has proved to be effective both in vitro and in vivo. In the current work, we tested its ability on anti-hematological tumors and enhanced current treatments with combination therapy, and studied this combination using Chou–Talalay analysis. p53 concentration was

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Publication Date
Wed Sep 01 2021
Journal Name
Iraqi Journal Of Physics
Surface Plasmon Plastic Optical Fiber Resonance with Multi-Layer as Chemical Sensor
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A chemical optical fiber sensor based on surface plasmon resonance (SPR) was developed and implemented using multimode plastic optical fiber. The sensor is used to detect and measure the refractive index and concentration of various chemical materials (Urea, Ammonia, Formaldehyde and Sulfuric acid) as well as to evaluate the performance parameters such as sensitivity, signal to noise ratio, resolution and figure of merit. It  was noticed that the value of the sensitivity of the optical fiber-based SPR sensor, with 60nm and 10 mm long, Aluminum(Al) and Gold (Au) metals film exposed sensing region, was 4.4 μm, while the SNR was 0.20, figure of merit was 20 and resolution 0.00045. In this work a multimode

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Publication Date
Tue Oct 01 2019
Journal Name
The Journal Of Immunology
AhR Activation Leads to Massive Mobilization of Myeloid-Derived Suppressor Cells with Immunosuppressive Activity through Regulation of CXCR2 and MicroRNA miR-150-5p and miR-543-3p That Target Anti-Inflammatory Genes
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Abstract<p>The compound 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), an environmental contaminant, is a potent ligand for aryl hydrocarbon receptor (AhR). In the current study, we made an exciting observation that naive C57BL/6 mice that were exposed i.p. to TCDD showed massive mobilization of myeloid-derived suppressor cells (MDSCs) in the peritoneal cavity. These MDSCs were highly immunosuppressive and attenuated Con A–induced hepatitis upon adoptive transfer. TCDD administration in naive mice also led to induction of several chemokines and cytokines in the peritoneal cavity and serum (CCL2, CCL3, CCL4, CCL11, CXCL1, CXCL2, CXCL5, CXCL9, G-CSF, GM-CSF, VEGF, and M-CSF) and chemokine receptors</p> ... Show More
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Publication Date
Fri Jun 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Carvone exerts lung anti-inflammatory effect through hampering NF-KB pathway in lipopolysaccharide-induced acute lung injury in mice
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                Background: Acute lung injury (ALI) is among the most serious conditions characterized by an exacerbation of inflammatory response that can result from a persistent lung infection. Carvone is chiral monoterpenoid ketone present in the essential oils of dill, caraway, and spearmint. It shows antioxidant, anti-inflammatory, and antimicrobial effects among others. In this study, the lung anti-inflammatory and protective effects and potential mechanism of action of carvone were investigated in ALI induced by Lipopolysaccharide (LPS).

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Publication Date
Fri Oct 01 2021
Journal Name
Diyala Journal For Pure Science
Synthesis, Characterization and Computational Study of Discotic Liquid Crystal Compounds
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Discotic liquid crystal compounds were synthesized and characterized. Liquid crystalline texture of these compounds was investigated by polarized optical microscopy (POM). The Hartree-Fock approximation (HF) was used to calculate theoretical molecular parameters for synthesized compounds such as optimization, hardness, EHOMO, ELUMO, and energy gap using the Gaussian 09W program.

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Publication Date
Wed Jan 01 2020
Journal Name
Research Journal Of Pharmacy And Technology
Electro-polymerization of poly eugenol on ti and ti alloy dental implant treatment by micro arc oxidation using as anti-corrosion and anti-microbial
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In this work, electrochemical process was presented to polymerized eugenol on Gr.2 and Gr.5 titanium alloys before and after treated by Micro Arc Oxidation (MAO), where Gr.2 is commercial pure titanium and Gr.5 is Ti-6Al-4V dental alloys. The deposited layers were characterized by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The adhesion strength of polymeric thin-film was estimation by using pull-off adhesion test and the result was the adhesion strength of PE was (1.23 MPa) on Gr.2 before MAO and increase to (1.98 MPa) on Gr.2 after MAO treatment. The corrosion behavior of Gr.2 and Gr.5 alloy in artificial saliva environment at

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Publication Date
Thu Jul 02 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis and Characterization of Some New Heterocyclic Compounds and Their Antibacterial Study
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Publication Date
Mon May 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Organic Synthesis of Some New Compounds Derived from Furfural and Their Evaluation as Antioxidants
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Heterogeneous organic compounds play an important role in our daily life as they contribute in many medical and industrial fields and are in continuous development as a result of the preparation of new derivatives with different properties. From this premise, the goal of this work appears, which is preparation of (four, five, six, and seven) membered ring systems derived from furfural, by its reaction with different aromatic aldehydes, and record their antioxidant activity by using free radical scavenging method of DPPH radicals. The new ring systems are synthesized by reacting the prepared Schiff-bases with different ring closure agents (chloroacetyl chloride, mercaptoaceticacid, anthranilic acid, and phthalic anhydride), the prep

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