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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
Sun Mar 26 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design, Synthesis and Kinetic Study of Coumarin-Based Mutual Prodrug of 5-Fluorouracil and Dichloroacetic acid
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On the basis of known coumarin-based prodrug system, a novel coumarin-based mutual prodrug of 5-fluorouracil and dichloroacetic acid was designed, synthesized and evaluated as a promising oral chemotherapeutic agent basing on in vitro stability study in HCl buffer (pH 1.2) and in phosphate buffer (pH 7.4), as well as in vitro release study in human serum. The chemical structure of prodrug was confirmed by analyzing its FTIR, 1H NMR, 13C NMR and MS-ESI spectra. The results of in vitro kinetic study indicated that the prodrug was significantly stable in HCl and in phosphate buffers, and was hydrolyzed in human serum followed pseudo first order kinetics.

Keywords: Coumarin-bas

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Publication Date
Fri May 18 2018
Journal Name
Thesis
The Arabian killifish (Aphanius dispar) as a novel model for mycophysiological studies.
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Abstract Candida albicans is a commensal fungal pathogen that grows in yeast and hyphal forms in the human gut. C. albicans causes mucosal and cutaneous diseases that can result in significant mortality following systematic infections and it also exhibits drug resistance. Zebrafish have been an excellent model to investigate C. albicans infections because of their transparency and the availability of many transgenic lines. However, there is a limitation in using zebrafish as a model because the fish embryos cannot survive at 37°C therefore it is not suitable for studying Candida infections at physiological relevant human body temperature. In this thesis, the normal embryonic development of Arabian killifish (A. dispar) is investigated, rev

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Publication Date
Sun Mar 10 2013
Journal Name
Journal Of Life Sciences And Technologies
Synthesis, Characterization, and Anti-Microbial Study of Metal Complexes of Polycyclicacetal derived from PVA & Erythro-Ascorbic acid derivative
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The aim of this work is the synthesis of new grafted PVA polymer with a derivative of Erythro-ascorbic acid (pentulosono-ɣ -lactone-2, 3-enedianisoate). All synthesized compounds were characterized by thin layer chromatography (TLC) and FTIR spectra and aldehyde was also characterized by (U.V-Vis), 1HNMR, 13CNMR and mass spectra. They were also evaluated for antimicrobial properties by dilute method against four pathogenic bacteria (Escherichia coli ,Klebsiella pneumonae, Staphylococcus aureus, Staphylococcus Albus) and two fungal (Aspergillus Niger, Yeast). All polymer metal complexes showed good activities against the various microbial isolates. The polymer metal complexes showed higher activity than the free polymer. The order of increa

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Publication Date
Tue Nov 01 2022
Journal Name
Journal Of Medicinal And Chemical Sciences
Echocardiographic Assessment of the Aortic Stenosis Valve Area: Parameters and Outcome
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Background: Among individuals who have a stenotic aortic valve, a precise assessment of aortic valve area is essential for clinical judgment. So far, no studies have been conducted to investigate and assess the role of the three dimensional echo-cardiography in the assessment of the valve stenosis. This study aims to compare and assess the precision of the measurement of the stenosis area of the aortic valve by 2D versus 3D echo-cardiography.

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Publication Date
Wed Jan 01 2014
Journal Name
International Journal Of Advanced Research
Evaluation of anti-Helicobacter pylori IgG level in the serum of patients with Rheumatoid arthritis
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Rheumatoid arthritis is an inflammatory chronic disease with an autoimmune pathogenesis. To determine the role of Helicobacter pylori as a trigger agent, twenty five patients with rheumatoid arthritis of ages (15-47) years have been investigated and compared with twenty healthy individuals. All the studied groups were carried out to measure the rheumatoid arthritis (RA) IgM, anti-CCP antibody IgG and IgA by ELISA test and by measured anti-IgG antibody level of H. pylori by using ELISA and IFAT techniques. The present study showed significant differences (P< 0.05) of anti-H. Pylori in sera of RA patients than control group, this lead to suggest that H. pylori had a role in pathogenesis of RA.

Publication Date
Fri Jan 01 2021
Journal Name
Biochemical Cellular Archive
detection of anti-helicobacter pylori cag a antibody in sera of patients with eye diseases
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The study conducted to investigate the association between Helicobacter pylori infection and eye diseases (Glaucoma, Cataract, CSR and Uveitis). One hundred and four patients with multiple eye disorders (10-80) years were observed from 10/9/2020 to 18/11/2020 and compared to thirty-one healthy people (19 female and 12 male). Each participant was tested for H. pylori CagAAbs and TNF-α using an enzyme-linked immunosorbent assay (ELISA). The results have shown that there was a non-significant difference (p≥0.05) in the concentration of CagAantibodies in sera of patients with eye diseases except in the case of CSR (central serous chorioretinopathy), which was a significant difference (P≤0.05) compared to the control group. Also, the result

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Publication Date
Thu Jan 01 2015
Journal Name
World Journal Of Experimental Biosciences
Evaluation of anti-Helicobacter pylori antibodies level in sera of patients with chronic hepatitis B
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The relationship between chronic hepatitis B virus and Helicobacter pylori infection was evaluated to determine, seventy five patients with chronic hepatitis B infection (8-70 years) were investigated. The results were compared with the results of 50 healthy volunteers. Anti-H. pylori antibodies IgA and IgG were measured by Indirect fluorescent antibody test (IFAT) in sera of patients and healthy groups. The percentage of anti-H.pylori IgA antibodies (26.67%) were significantly (P<0.01) higher than healthy control group. While, no significant difference was found between the percentages of anti-H. pylori IgG antibodies (48 %) in patient sera and these kind of antibodies in sera of healthy control group (P > 0.05). The present results indica

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Publication Date
Mon Mar 15 2021
Journal Name
Journal Of Baghdad College Of Dentistry
Efficacy of arthrocentesis with injection of hyaluronic acid in the treatment of inflammatory-degenerative disease of temporomandibular joint
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Background:Temporomandibular joint (TMJ) problems refer to a group of heterogeneous pain and dysfunction conditions involving the mastication, reducing life quality of the patients. Arthrocentesis is a simple and less invasive surgical method for the treatment of inflammatory-degenerative disease than other conservative procedures and better than arthroscope. This clinical study aimed at evaluating the benefit of arthrocentesis with injection of hyaluronic acid in the management of inflammatory-degenerative disease of the TMJ. Material and methods: Eighty consecutive patients were enrolled in this study with pain symptoms of TMJ, insufficient masticatory efficiency during function and limitation of mouth opening; they were assessed with

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
A Study on the Accuracy of Prediction in Recommendation System Based on Similarity Measures
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Recommender Systems are tools to understand the huge amount of data available in the internet world. Collaborative filtering (CF) is one of the most knowledge discovery methods used positively in recommendation system. Memory collaborative filtering emphasizes on using facts about present users to predict new things for the target user. Similarity measures are the core operations in collaborative filtering and the prediction accuracy is mostly dependent on similarity calculations. In this study, a combination of weighted parameters and traditional similarity measures are conducted to calculate relationship among users over Movie Lens data set rating matrix. The advantages and disadvantages of each measure are spotted. From the study, a n

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Publication Date
Sun Mar 03 2024
Journal Name
Mesopotamian Journal Of Cybersecurity
Using Information Technology for Comprehensive Analysis and Prediction in Forensic Evidence
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With the escalation of cybercriminal activities, the demand for forensic investigations into these crimeshas grown significantly. However, the concept of systematic pre-preparation for potential forensicexaminations during the software design phase, known as forensic readiness, has only recently gainedattention. Against the backdrop of surging urban crime rates, this study aims to conduct a rigorous andprecise analysis and forecast of crime rates in Los Angeles, employing advanced Artificial Intelligence(AI) technologies. This research amalgamates diverse datasets encompassing crime history, varioussocio-economic indicators, and geographical locations to attain a comprehensive understanding of howcrimes manifest within the city. Lev

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