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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
Fri Feb 13 2026
Journal Name
Journal Of Baghdad College Of Dentistry
A Comparative Study of Immunohistochemical Expression of Moesin, Cytokeratin 14 andMMP7 in Oral Squamous Cell Carcinoma and Oral Verrucous Carcinoma
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Background: Squamous cell carcinoma (SCC) is the most prevalent malignant neoplasm of the oral cavity that exhibits certain histological variations. Verrucous carcinoma (VC) is an uncommon exophytic low-grade well-differentiated variant of SCC. Cellular differentiation and morphology play important roles in cell functions and maintenance of structural integrity .As the cancer is a malignant process in which disorder of the cell growth and behavior occurs, such changes may differ in different tumor types and within different grades of the same tumor. Materials and Methods:Forty two formalin – fixed, paraffin – embedded tissue blocks were included in this study (30 blocks were diagnosed as OSCC and 12 blocks were diagnosed as OV

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Publication Date
Tue Dec 01 2020
Journal Name
Systematic Reviews In Pharmacy
A Study On The Effects Of Risk Factors On The Pathology And The Development Of Breast Cancer In Iraqi Women
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Breast cancer is one of the most important malignant diseases all over the world. The incidence of breast cancer is increasing around the world and it is still the leading cause of cancer mortality An Approximately 1.3 million new cases were diagnosed worldwide last year. With areas rising increasing, risk factors for breast cancer including obesity, early menarche, alcohol and smoking, environmental contamination and reduced or late birth rates become more prevalent. In Iraq, breast cancer ranks first among types of cancers diagnosed in women. This study was conducted on one hundred twenty women with breast cancer that was evaluated and investigated for the possible role of the risk factors on the development of breast cancer in females. T

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Publication Date
Fri Mar 22 2019
Journal Name
Journal Of Pharmaceutical Sciences And Research
Evaluation of the efficacy of caries removal using papain gel (Brix 3000) and smart preparation bur (in vivo comparative study)‏
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Publication Date
Wed Jan 01 2025
Journal Name
Aip Conference Proceedings
Histomorphometric and histochemical study of the adrenal gland in adult males of the Iraqi pin-tailed sandgrouse bird (Pterocles alchata)
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The adrenal gland is a vital endocrine gland that secretes many important hormones in the daily life of birds. It is located in the Iraqi Pterocles alchata bird on both sides of the aorta in the front and side of the cranial lobe of the kidney at the caudal end of the lungs, triangular shape with a creamy yellow color. The statistical analysis showed no significant differences between the weight and length of the right and left glands. Histologically the gland of the sandgrouse bird capsule contains autonomic nodes consisting of nerve cells and the average thickness of the capsule is 42.69±1.81μm, the parenchyma of the gland is divided into two areas; the cortex and medulla in addition to the blood sinuses. The cortex area is divided into

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Publication Date
Mon Dec 27 2021
Journal Name
Palarch's Journal Of Archaeology Of Egypt/egyptology
The social and artistic connotations of the mural paintings of the Iraqi woman in the popular movement-an analytical study
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In the contemporary political history of Iraq, a unique protest broke out on October 1st, 2019. This protest reappeared on October 25th and lasted up to the following weeks making this protest as the most comprehensive and deepest one. It has the possibility of lengthening and the diversification of methods among all the social protesting movements during the century for Iraq. This desperate youth movement presents various images and methods to highlight the image of the protesting movement. The role of the Iraqi woman was clear, which was embodied through the mural paintings expressing her artistic and social role in conveying and expressing the goal of the protest. The aim of the current research is to identify the social artistic implica

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Publication Date
Sun Jul 01 2001
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A COMPARATIVE STUDY OF ECOLOGICAL AND GENETICAL ADAPTATION OF THREE IRAQI FRESH WATER SNAILS IN RESPECT TO HEAVY METAL POLLUTION
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A comparative study was carried out on ecological and genetical adaptation of three Iraqi
freshwater snails, Physa acuta, Melanopsis buccinoidea and Melanoides tuberculata, in
respect to acute toxicity of heavy metals (Zn, Cd and Hg). Longevity are used as poisoning
tolerance criterion. LT 50 and LT 100 were determined for the studied snails at (0.5, 1, 5, and
10 ppm), for the three metals. Results indicated that Physa acuta had a higher tolerance than
Melanopsis buccinoidea and Melanoides tuberculata, which was the lower one. Previous
exposure to heavy metals in the original habitat was affecting on experimental tolerance and
no relationships of physical and chemical factors (total hardness, temperature, D. O. and

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Publication Date
Fri Jan 01 2021
Journal Name
Review Of International Geographical Education Online
Quality of Transition to E-Learning under Corona pandemic: An Application Study in College of Administration and Economics, Baghdad University
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E-learning is a lifeline for the educational process, which contributed to the sustainability of working educational organizations and prevented them from stopping, so the study came to measure the compatibility between E-learning quality dimensions (information technology, educational curricula, teaching methods, and intellectual capital of educational institution) as an independent variable, and educational services quality dimensions represented by (safety, tangibility, reliability and Confidence) as a dependent variable. The sample was 150 teachers was drawn from the College of Administration and Economics community of 293 teachers through the use of several statistical methods to measure the degree of correlation and impact between the

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Publication Date
Tue Jan 01 2019
Journal Name
Biochem. Cell. Arch
A comparative study of amino acids in stomach regions of Felis catus (Domestic cat) and Sciurus carolinesis (Eastern gray squirrel)
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Amino acids were analyzed in stomach regions of males & females of Felis catus (Domestic Cat) & Sciurus carolinesis (Eastern Gray Squirrel ), where it was stated that there are (18) amino acids as following : Aspartic acid (Asp), Glutamic acid (Gla), Serine (Ser), Arginine (Arg), Aspargine ( Asn), Cysteine (Cys), Alanine (Ala), Proline (Pro), Glyscine (Gly), Threonine (Thr), Tyrosine (Tyr), Valine (Val), Methionine (Met), Histidine ( His), Isoleucine (ile), Leucine (leu), Phenylalanine (Phe ) and Lysine (lys). Results have shown there are significant differences in concentration of amino acids between different region of stomach between males & females of Felis catus in part and between males & females of Sciurus carolinesis (Eastern Gray S

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Publication Date
Tue Nov 01 2022
Journal Name
Rimak International Journal Of Humanities And Social Sciences
THE PRESS TREATMENT OF THE VISIT OF "POPE FRANCIS" AND ITS REPERCUSSIONS ON COMMUNITY PEACE IN IRAQ... A SURVEY STUDY...
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The importance of the research from a practical point of view lies in the fact that it presents a set of statistics and data that give a clear picture of how the Iraqi newspapers (the subject of the study) deal with the visit of "Pope Francis" to Iraq ، and what are the most prominent indicators and manifestations of that visit in promoting societal peace among the Iraqi public. From a scientific point of view، the research provides another scientific addition to the media library، especially with regard to journalistic treatments and methods of framing the Arab international press for the subject of the visit، which could be a starting point for other researchers to complete qualitative research in this field. The research prob

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Publication Date
Mon May 01 2023
Journal Name
Environmental Nanotechnology, Monitoring & Management
A review study summarizes the main characterization techniques of nano-composite photocatalysts and their applications in photodegradation of organic pollutants
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