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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
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
A Novel Water Quality Index for Iraqi Surface Water
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The study aims to build a water quality index that fits the Iraqi aquatic systems and reflects the environmental reality of Iraqi water. The developed Iraqi Water Quality Index (IQWQI) includes physical and chemical components. To build the IQWQI, Delphi method was used to communicate with local and global experts in water quality indices for their opinion regarding the best and most important parameter we can use in building the index and the established weight of each parameter. From the data obtained in this study, 70% were used for building the model and 30% for evaluating the model. Multiple scenarios were applied to the model inputs to study the effects of increasing parameters. The model was built 4 by 4 until it reached 17 parame

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Publication Date
Wed Nov 02 2022
Journal Name
Neuroquantology
Inhibition activity of mucilage prepared of Salvia hispanica as anti filamentary and anticancer
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An International Publisher for Academic and Scientific Journals The mucilage of white and black chia seeds were extracted and determining their contents of bioactive compounds such as tannins, glycosides, flavonoids, phenols, and studying their activity as anti-filamentary and anticancer. Results showed that tannins exist in white chia seeds with 35%while it is 38% in black seeds, flavonoids represent 0.98mg/ml in white chia seeds and 1.5 mg/ml for black seeds. Both kinds of seeds showed anti-filamentaryactivity, the inhibition ratio was 86.5% for white seeds and 97.3% for black seeds. Chia black seeds showed anticancer activity and the inhibition of the tumor muscle cell line ratio (GI%) was 34.8% at 50mg/ml concentration and 88.4%

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Publication Date
Sun Mar 04 2018
Journal Name
Baghdad Science Journal
Synthesis and Characterization of a Molecularly Imprinted Polymer for Diclofenac Sodium Using (2-vinylpyridine and 2-hydroxyethyl metha acrylate) as the Complexing Monomer
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Four electrodes were synthesized based on molecularly imprinted polymers (MIPs). Two MIPs were prepared by using the diclofenac sodium (DFS) as the template, 2-hydroxy ethyl metha acrylate(2-HEMA) and 2-vinyl pyridine(2-VP) as monomers as well as divinyl benzene and benzoyl peroxide as cross linker and initiator respectively. The same composition used for prepared non-imprinted polymers (NIPs) but without the template (diclofenac sodium). To prepared the membranes electrodes used different plasticizers in PVC matrix such as: tris(2-ethyl hexyl) phosphate (TEHP), tri butyl phosphate (TBP), bis(2-ethyl hexyl) adipate (BEHA) and tritolyl phosphate (TTP). The characteristics studied the slop, detection limit, life time and linearity range of DF

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Study ABO/Rh system with Endothelial Inflammatory Factors in Iraqi Arab Female with Diabetes Mellitus Type II
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Diabetes mellitus type II is a disorder of metabolism and complex diseases affected by genetic environmental factors and associated with inflammation. The symptoms of type II diabetes develop gradually, which are associated with increased blood concentration of marker of the endothelial inflammatory factors. The expression of adhesion molecules, including E-selectin, intracellular adhesion molecule-1(ICAM-1) and vascular cell adhesion molecule-1 (VCAM-1) on the surface of vascular endothelial cells to help leukocyte stick to other surrounding tissues. Many researchers have made attempts to determine the significance of particular ABO phenotype for the susceptibility to diseases. Many reports show a strong association with the ABO blood grou

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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 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
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
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 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 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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