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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
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
The Youngest Palestinian Case of Multisystem Inflammatory Syndrome in children (MIS-C)
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The multisystem inflammatory syndrome in children (MIS-C) considers a post-infectious immunological response to coronavirus illness (COVID-19) that was originally identified in the United Kingdom and later identified in other countries.  A previously healthy 3-month-old boy was admitted to hospital context with -5-day history of fever, gastrointestinal symptoms [diarrhea, vomiting of normal gastric contents], hypoactivity, and poor oral intake, but so far no history of covid-19 active disease. The infant was dehydrated, with macular non-blanching skin rash everywhere over his body and widespread non-pitting edema. With supportive measures, methylprednisolone and IV immunoglobulin, the child improved, with his fever, skin rash, and labor

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Publication Date
Fri Jan 01 2016
Journal Name
Iraqi National Journal Of Chemistry
Novel Biomarker in Polycystic Ovary Syndrome (PCOS) Infertile Females With Diabetes Mellitus Prone to Atherosclerosis
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The study aimed to evaluate Glucagon-Like Peptide-1 levels in Polycystic ovary syndrome (PCOS) infertile female with Diabetes Mellitus (DM) and compare the results with control group, also, to find the correlation for GLP-1 with Luteinizing hormone (LH), Follicle stimulating hormone (FSH) and LH/FSH ratio that may be used in prediction atherosclerosis in these patients. The study included nineteen women with age ranged (30-40) years and BMI ranged between (30-35) Kg/m 2. Subjects were divided into two groups: group (1) consist of (45) females as a healthy control and group (2) consist of (45) infertile females with PCOS and DM as complication. Fasting serum glucose was determined by using commercial kits (Biolabo SA-France); LH, FSH, prolac

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Publication Date
Wed Nov 30 2022
Journal Name
Animal Biotechnology
A novel deleterious oxytocin variant is associated with the lower twinning ratio in Awassi ewes
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This study aimed to assess the possible association of oxytocin (OXT) gene with reproductive traits in two groups of Awassi ewes that differ in their reproductive potentials. Sheep were genotyped using PCR—single-stranded conformation polymorphism approach. Three genotypes were detected in exon 2, CC, CA, and AA, and a novel SNP was identified with a missense effect on oxytocin (c.188C > A → p.Arg55Leu). A significant (p < 0.01) association of p.Arg55Leu with the twinning rate was found as ewes with AA and CA genotypes exhibited, respectively a lower twinning ratio than those with the wild-type CC genotype. The deleterious impact of p.Arg55Leu was demonstrated by all in silico tools that were utilized to assess the effect of this varian

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Publication Date
Fri May 24 2024
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and liquid crystalline properties of novel series containing 5H-thiazolo[3,4-b][1, 3, 4]thiadiazole unit with schiff base and azo linkage
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Publication Date
Wed Jul 01 2026
Journal Name
Journal Of Energy Storage
Novel multi-lobed tube designs for efficient latent thermal energy storage: A comprehensive study of single and dual-tube configurations
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Publication Date
Sun Mar 15 2020
Journal Name
Journal Of The College Of Education For Women
The Use of English as Lingua Franca in the Classes of UKM: as A Case of Study
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           English has for long been one of the most widely used media of communication globally, especially in the Malaysian universities. It has been termed as a Lingua Franca because it is shared with other languages which are considered first languages by different speakers. For this reason, English as a Lingua Franca (ELF) has attracted a number of researchers to investigate its variety via other languages in various communities. The objective of this paper is therefore to establish the strategies which are employing by the international students at the National University of Malaysia/ UniversitiKebangsaan Malaysia (UKM) as an example of one of the Malaysian universities; when they e

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Publication Date
Sun Jul 03 2022
Journal Name
International Journal Of Health Sciences
effects of toxoplasmosis infection on the levels of IL-18 and anti-ds-DNA antibodies in SLE patients
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The present study was set to demonstrate the prevalence of toxoplasmosis infection and its effects on patients with systemic  lupus erythematosus (SLE) through determining their serum levels of anti-dsDNA and IL-18 antibodies. For this purpose, the sera from 132 SLE and/or toxoplasmosis patients and 30 healthy women, were collected. The study sample was divided into four groups of SLE, toxoplasmosis, SLE coinfected with toxoplasmosis, and healthy control. Anti-Toxoplasma IgG antibodies were examined for all the samples using ELISA kit. The results showed a high mean level of anti-Toxoplasma IgG among SLE patients coinfected with toxoplasmosis (104.8792±12.31585pg/ml) in comparison to that in toxoplasmosis patients (91.1705±12.577

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Geological Journal
Radiological Effects Assessment in East Baghdad Oil Field, Southern Area
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Radiological assessment for the East Baghdad oilfield-southern part was conducted in the current study. 10 samples (scale, soil, sludge, water, and oil) from the different stages of oil production were collected. 232Th, 226Ra, and 40K in the samples were analyzed with 40% efficiency for Gamma spectrometry. system based on HPGe. The findings indicated that the examined sites exhibit comparatively lower levels of NORM contamination, in contrast to other global oilfields. Nevertheless, certain areas, particularly those within separation stages, demonstrate relatively elevated NORM concentrations exceeding the global average in soil and sludge. The maximum value of 226Ra, 232Th, was found in sludge sample the findings indicated that ove

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Publication Date
Wed Mar 30 2022
Journal Name
Iraqi Journal Of Science
Monitoring Vegetation Area in Baghdad Using Normalized Difference Vegetation Index
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       Vegetation monitoring is considered an important application in remote sensing task due to variation of vegetation types and their distribution. The vegetation concentration around the Earth is increase in 5% in 2000 according to NASA monitoring. This increase is due to the Indian vegetable programs. In this research, the vegetation monitoring in Baghdad city was done using Normalized Difference Vegetation Index (NDVI) for temporal Landsat satellite images (Landsat 5 TM& Landsat 8 OIL). These images had been used and utilize in different times during the period from 2000, 2010, 2015 & 2017. The outcomes of the study demonstrate that a change in the vegetation Cover (VC) in Baghdad city. (NDVI) generally shows a

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Publication Date
Thu Mar 14 2013
Journal Name
Journal Of Kerbala University 11 (3)‏
Effect of chemical fertilization and gibberellic acid on the contentofsomechemical compounds of Nepali and Khudairi cultivars of olive‏
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