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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 Aug 30 2023
Journal Name
Al-kindy College Medical Journal
The Effect of Melatonin on Body Weight and the Potential use of Melatonin as an Anti-Obesity Agent
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Background: obesity is a major global health problem with more than 200 million obese men and almost 300 million obese women. Melatonin is a well-known molecule for its involvement in circadian rhythm regulation and has multiple pathological actions including control of appetite, sleep wake cycle and metabolic syndrome.

Aim: to estimate the effect of melatonin supplements on obese patients on a calorie restricted diet in comparison to patients on lifestyle measures only in the form of weight loss, waist circumference and sleep quality.

Subjects and Method: one hundred patients with body mass index > 24 were collected, fifty patients were starte

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Publication Date
Mon Mar 09 2020
Journal Name
Agrosystems, Geosciences & Environment
In-season potato yield prediction with active optical sensors
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Crop yield prediction is a critical measurement, especially in the time when parts of the world are suffering from farming issues. Yield forecasting gives an alert regarding economic trading, food production monitoring, and global food security. This research was conducted to investigate whether active optical sensors could be utilized for potato (Solanum tuberosum L.) yield prediction at the mid.le of the growing season. Three potato cultivars (Russet Burbank, Superior, and Shepody) were planted and six rates of N (0, 56, 112, 168, 224, and 280 kg ha−1), ammonium sulfate, which was replaced by ammonium nitrate in the 2nd year, were applied on 11 sites in a randomized complete block design, with four replications. Normalized difference ve

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Publication Date
Sun May 10 2020
Journal Name
Baghdad Science Journal
In Silico Analysis of Regulatory Elements of the Vitamin D Receptor
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Vitamin D receptor (VDR) is a nuclear transcription factor that controls gene expression. Its impaired expression was found to be related to different diseases. VDR also acts as a regulator of different pathways including differentiation, inflammation, calcium and phosphate absorption, etc. but there is no sufficient knowledge about the regulation of the gene itself. Therefore, a better understanding of the genetic and epigenetic factors regulating the VDR may facilitate the improvement of strategies for the prevention and treatment of diseases associated with dysregulation of VDR. In the present investigation, a set of databases and methods were used to identify putative functional elements in the VDR locus. Histone modifications, CpG I

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Synthesis of Novel N-Substituted Dimethylmaleimidyl Esters and Their Applications as Plasticizers for Poly(Vinyl Chloride)
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Three N-(hydroxylphenyl) dimethylmaleimides were directly prepared in good yields (81-86)% from the reaction of dimethylmaleic anhydride with amino phenols. The prepared imides were esterified to the corresponding benzoates, methacrylates and cinnamates via their reaction with different acid chlorides in the presence of triethylamine. The prepared esters were tested as plasticizers for PVC via preparing of thirty six samples of PVC with the prepared esters in certain weight ratio followed by recording their softening points. Comparison the results with the universal plasticizers for PVC (DOP) and (DBP) indicated that the prepared esters in general have high plasticizing efficiency.

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Publication Date
Sat Dec 13 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Assessment of microvessels density and inflammatory status in oral lichen planus
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Background: Oral lichen planus (OLP) is a chronic inflammatory disease with an autoimmune inflammatory pathogenesis. The purpose of this study was to evaluate the role of angiogenesis in the pathogenesis of OLP, using CD34 stain to highlight the blood vessels for measuring the microvessel density (MVD) as well as to evaluate the relation of this marker with the degree of inflammation Materials and Methods: Immunohistochemical (IHC) staining technique was used to evaluate angiogenesis using CD34 in 46 paraffin blocks 10 of them obtained from normal mucosa and 36 from cases diagnosed as lichen planus , 20 of them diagnosed as Reticular type while 16 as erosive type. Severity of inflammation was divided into mild, moderate and severe accordi

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Publication Date
Tue Jan 01 2019
Journal Name
Current Research In Microbiology And Biotechnology
Detection of Anti-rubella virus, Cytomegalovirus and Chlamydia pneumonia antibodies in patients with type I diabetes mellitus
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Type-1 diabetes is defined as destruction of pancreatic beta cell, virus and bacteria are some environmental factor for this disease. The study included 25 patients with type-1 diabetes mellitus aged between 8 – 25 years from Baghdad hospital and 20 healthy persons as control group. Anti-rubella IgG and IgM, anti-Chlamydia pneumonia IgG and IgM were measured by ELISA technique while anti-CMV antibody were measured by immunofluorescence technique. The aim of current study was to know the trigger factor for type-1 diabetes. There were significant differences (P<0.05) between studied groups according to parameters and the results lead to suggest that Chlamydia pneumonia, CMV and rubella virus may trigger type-1 diabetes mellitus in Iraqi pat

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Publication Date
Wed Feb 01 2023
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Bitcoin Prediction with a hybrid model
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In recent years, Bitcoin has become the most widely used blockchain platform in business and finance. The goal of this work is to find a viable prediction model that incorporates and perhaps improves on a combination of available models. Among the techniques utilized in this paper are exponential smoothing, ARIMA, artificial neural networks (ANNs) models, and prediction combination models. The study's most obvious discovery is that artificial intelligence models improve the results of compound prediction models. The second key discovery was that a strong combination forecasting model that responds to the multiple fluctuations that occur in the bitcoin time series and Error improvement should be used. Based on the results, the prediction acc

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Publication Date
Tue Feb 28 2023
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Bitcoin Prediction with a hybrid model
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. In recent years, Bitcoin has become the most widely used blockchain platform in business and finance. The goal of this work is to find a viable prediction model that incorporates and perhaps improves on a combination of available models. Among the techniques utilized in this paper are exponential smoothing, ARIMA, artificial neural networks (ANNs) models, and prediction combination models. The study's most obvious discovery is that artificial intelligence models improve the results of compound prediction models. The second key discovery was that a strong combination forecasting model that responds to the multiple fluctuations that occur in the bitcoin time series and Error improvement should be used. Based on the results, the prediction a

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Publication Date
Mon Jan 02 2017
Journal Name
Al-academy
Style and the jump in industrial product design - a comparative study
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Find cares studying ways in the development of industrial products and designs: the way the progressive development (how typical) and root development (jump design), was the aim of the research: to determine the effectiveness of the pattern and the jump in the development of designs and industrial products. After a process of analysis of a sample of research and two models of contemporary household electrical appliances, it was reached a set of findings and conclusions including:1-leaping designs changed a lot of entrenched perceptions of the user on how the product works and its use and the size and shape of the product, revealing him about the possibilities of sophisticated relationships with the product, while keeping the typical desi

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Publication Date
Wed Jul 01 2015
Journal Name
Journal Of Saudi Chemical Society
Synthesis, characterization and comparative study the microbial activity of some heterocyclic compounds containing oxazole and benzothiazole moieties
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