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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
Wed Dec 30 2015
Journal Name
Al-kindy College Medical Journal
Evaluation Study of Patients Infected with Chronic Hepatitis C in Iraq
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Background: ;Hepatitis C virus (HCV) is a major cause of chronic liver disease. Approximately 85% of patients acutely infected with HCV progress to chronic liver disease with persistence of HCV-RNA for more than 6 months Among patients with chronic HCV infection , 15-20% progress to end-stage liver disease main transmission methods of the virus is by : blood and blood products ; sharing needles and acupuncture .Objective: To evaluate Iraqi patients infected with chronic HCV, including their treatment, and factors that affect their response to treatment .Methods :This study was performed at Gastroenterology and Hepatology hospital in Baghdad from January 2011 to March 2012.The study enrolled 90 patients with HCV Antibody positive (Ab +ve)

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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
A Study of some biochemical parameters in patients with - thalassemia
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Serum levels of iron,copper,ceruloplasmin and transferrine were estimated in three groups of patients with ?- thalassemia: 24 patients have splenectomy thalassemia major, 29 patients have non splenectomy thalassemia major and 19 patients have thalassemia intermedia , data were compared to normal and pathological controls (anemia and minor). There were significant increase in trace element levels in all studied groups of pateints as compared to normal and pathological controls. Also there were a significant increase in ceruloplasmin levels,While the result revealed that there were a significant decrease in transferrine levels in all groups of patients studied as compared to normal and pathological controls. The result also indicate that the

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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Study of Certain Biomarkers in Iraqi Female Patients with Breast Cancer
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The prospective study has been designed to determine some biomarkers in Iraqi female patients with
breast cancer. The current study contained 30 patients whose tissue samples have been collected from
hospitals in Medical City in Baghdad after consent patients themselves and used immunohistochemical
technique to determine these markers. The results showed a significant correlation between ER and PR tissue
markers (Sig = 0.000) and a significant correlation between cyclin E phenotype and cyclin E intensity (Sig =
0.001).

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Energy transfer process between two laser compounds coumarin 334 & rhodamine 590
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In the current research the absorption and fluorescence spectrum
of Coumarin (334) and Rhodamine (590) in ethanol solvent at
different concentration (10-3, 10-4, 10-5) M had been studied. The
absorption intensity of these dyes increases as the Concentration
increase in addition to that the spectrum was shifted towards the
longer wavelength (red shift). The energy transfer process has been
investigated after achievement this condition. The fluorescence peak
intensity of donor molecule was decrease and its bandwidth will
increases on the contrary of the acceptor molecule its intensity
increase gradually and its bandwidth decreases as the acceptor
concentration increase.

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Publication Date
Thu Dec 01 2016
Journal Name
Iraqi Journal Of Physics, 2016
Energy transfer process between two laser compounds coumarin 334 & rhodamine 590
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Abstract: In the current research the absorption and fluorescence spectrum of Coumarin (334) and Rhodamine (590) in ethanol solvent at different concentration (10-3, 10-4, 10-5) M had been studied. The absorption intensity of these dyes increases as the Concentration increase in addition to that the spectrum was shifted towards the longer wavelength (red shift). The energy transfer process has been investigated after achievement this condition. The fluorescence peak intensity of donor molecule was decrease and its bandwidth will increases on the contrary of the acceptor molecule its intensity increase gradually and its bandwidth decreases as the acceptor concentration increase.

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Publication Date
Mon Feb 28 2022
Journal Name
Journal Of Educational And Psychological Researches
Neurological Perfectionism in Talented Individuals with Disabilities “Case Study”
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The study aims to identify the neurological perfectionism of talented girls with disabilities and do a case study for one of these girls. The sample of the study consisted of (11) female students at the university level, 5 females with disability and (6) normal female-students. The sample also included (19) secondary school female students in Tabuk region, including 10 students with visual disability and (9) normal students. The case study was limited to one case of mentally superior girls (talented) with kinetic disability. The researcher adopted the descriptive methodology (case study), he used neurological perfectionism scale, Salah Mekhemar interview, Stanford interfacial intelligence scale fifth picture, case study form. The re

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Publication Date
Fri Jun 07 2024
Journal Name
Medicine
Impact of TYMS gene polymorphism on the outcome of methotrexate treatment in a sample of Iraqi rheumatoid arthritis patients – identification of novel single nucleotide polymorphism: Cross-sectional study
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The current work aims to evaluate the association between genetic mutations in thymidylate synthetase (TYMS gene in exon1 and partial regions of promotor and intron 1 [877 bp, 657,220–658,096 bp]) and the therapeutic outcomes for rheumatoid arthritis (RA) Iraqi patients. An observational cross-sectional study involving 95 RA patients with established RA patients based on their methotrexate treatment responsiveness. Genetic sequencing of the TYMS gene was performed for all patients according to the instruction manuals of the sequencing company (Macrogen Inc. Geumchen, South Korea). Four polymorphisms were identified by sequencing 95 randomly selected patients in the noncoding region of TYMS

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Publication Date
Sat Nov 30 2019
Journal Name
Journal Of Engineering And Applied Sciences
Distribution of Land Surface Temperatures from Satellite Images for Al-Hammar Marshes In Iraq
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Publication Date
Fri Feb 01 2019
Journal Name
Construction And Building Materials
Utilization of magnetic water in cementitious adhesive for near-surface mounted CFRP strengthening system
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Cement-based adhesive (CBA) is used as a bonding agent in Carbon Fibre Reinforced Polymer (CFRP) applications as an alternative to epoxy-based adhesive due to the drawbacks of the epoxy system under severe service conditions which negatively affect the bond between the CFRP and strengthened elements. This paper reports the results of, an investigation carried out to develop two types of CBA using magnetized water (MW) for mixing and curing. Two magnetic devices (MD-I and MD-II), with different magnetic field strengths (9000 and 6000 Gauss) respectively, were employed for water magnetization. Different water flows with different water circulation times in the magnetizer were used for each device. Compressive and splitting tensile strength te

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Publication Date
Wed Jan 01 2020
Journal Name
Materials Chemistry And Physics
Natural dye extracted from Areca catechu fruits as a new sensitiser for dye-sensitised solar cell fabrication: Optimisation using D-Optimal design
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