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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 08 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The Prevalence of Oral Protozoa Trichomona Stenax in some Patients with Gingivitis
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Background:As arelationshipbetween gingivitis disease and the presence of the oral protozoa Trichomonastenax has been represented byconsiderable differences among various study population.The purpose of present study is determining the prevalence of T.tenax in patients with gingivitis and healthy subjects. Subjects,Materials and Methods:The presence of the parasite has been diagnosed with 58 patients withgingivitisand 58 healthy persons during the period of the study(April and May 2015) by taken two swabs for each one,microscopic examination was done using saline wet mount method and stained method. Age, sex and brushing teeth habit were in a count. Statistical analysis was done by SPSS program. Results:Gingivitis disease was observed in 5

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Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Survey In Fisheries Sciences
The Correlation of DAZ1 Gene Methylation with Azoospermia in Iraqi Infertile Men
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After about twelve months or maybe more, some people can’t achieve pregnancy. This might be a sign of infertility as a reproductive system disease. The following study was carried out to investigate the DAZ 1 gene methylation level and its association with azoospermia in Iraqi patients. One hundred and fifty human blood samples were collected from from different regions in Baghdad governorate, including (private medicals Labs and the high institute for infertility diagnosis assisted reproductive techniques and Kamal Al- Samara'ay IVF Hospital) from both fertile and infertile men. The control group consists of 50 samples ranging from 22 to 51 years old, while the patient (infertile group) consists of 100 samples ranging between 25 and 51 y

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Publication Date
Sat Nov 30 2024
Journal Name
Iraqi Journal Of Science
Evaluation of Syndecan-1 Expression in Iraqi Patients with Papillary Thyroid Carcinoma
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Papillary thyroid carcinoma (PTC) represents the most prevalent kind of thyroid gland cancer, making up around 80% of all occurrences of thyroid cancer. Evidence shows that Syndecan-1 (SDC-1) expression is lost in a number of benign and malignant epithelial neoplasms, although its expression profile in thyroid gland neoplasms is yet unknown. Therefore, the aim of this study was to assess SDC-1 expression in papillary thyroid carcinoma patients, as well as the relationship between age and gender and SDC-1 expression. To undertake a detailed investigation of SDC-1 in normal and malignant tissues, tissue sections were used to examine SDC-1 expression in 70 tissue samples, 50 distinct PTC (6 males and 44 females) and 20 normal tissue ty

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Evaluation of humoral immunity in Golden Hamsters experimentally infected with Leishmania donovani
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This study has evaluated the humoral immune response in Golden Hamsters experimentally infected with Leishmania donovani along (4) times of follow up (15, 30, 60, 90) days after infection. Indirect haemagglutination test was used to determine the antibody titer through the various stages of the study. Also the progress of the infection was studied depending on some of the visceral changes caused by the parasite, like weight of liver, length & weight of spleen & the count of Leishmania parasites in spleen were measured. Results has shown that there was an increase in antibody titer & the maximum value was recorded at the 4th day of follow up (90 days after infection) as well as that there was an increase in the length of the spleen, weight

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Publication Date
Wed Oct 01 2025
Journal Name
Assiut Veterinary Medical Journal
INFESTATION OF NATIVE CATTLE WITH SOME ECTOPARA-SITES IN DIYALA GOVERNORATE-IRAQ
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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Immunohistochemical Assessment of SOX2 Expression in Iraqi Patients with Gastric Carcinoma (GC)
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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Immunohistochemical Assessment of SOX2 Expression in Iraqi Patients with Gastric Carcinoma (GC)
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Objective: To evaluate whether the SOX2 protein could be used as a predictor in patients with GC and to assessment the correlation between the IHC expression of the SOX2 protein and the various clinic pathological Parameters as age, sex, histopathological subtypes, grade and stage of the tumor by immune-histochemical Technique. This is a retrospective study conducted on 60 randomly selected patients (30) normal versus (30) GC, at the pathology department of the Gastroenterology and Hepatology Teaching Hospital & some private hospitals. It were collected and diagnosed during the period between from 2014 to 2018. From each block were stained with H&E and IHC stained for SOX2. The Statistical analysis was done using SPSS system, and the differ

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Publication Date
Sun Jul 01 2018
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
LIST OF INSECTS ASSOCIATED WITH MACROFUNGI IN TIKRIT CITY, SALAHADIN GOVERNORATE, IRAQ
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    In this survey, there are 14 species belonging to 14 genera, nine families and two orders, collected on Macrofungi from Tikrit city, Salahadin Governorate, North Central of Iraq. The members of Coleoptera were more abundant than flies on Macrofungi.

 

    The family of Ciidae and Leiodidae (Order, Coleoptera), Mycetophilidae (Order, Diptera), and 6 species are recorded for the first time for insect fauna of Iraq.

 

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Publication Date
Fri Aug 01 2014
Journal Name
2014 36th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society
Spectral analysis of resting state magnetoencephalogram activity in patients with bipolar disorder
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Publication Date
Wed Jun 20 2018
Journal Name
Bulletin Of Iraq Natural History Museum
LIST OF INSECTS ASSOCIATED WITH MACROFUNGI IN TIKRIT CITY, SALAHADIN GOVERNORATE, IRAQ
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