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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 Jan 02 2026
Journal Name
Journal Of Entomology And Zoology Studies
Genomic diversity and prevalence of Rotavirus in cow and buffalo calves in middle area of Iraq
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A total of 335 suspected fecal sample were collected from calf of cattle and buffalo with age in between (3 days to 4 months) from middle area of Iraq between November 2016 to May 2017.

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Publication Date
Sat Oct 01 2022
Journal Name
The Egyptian Journal Of Hospital Medicine
Evaluation of Some Pro-Inflammatory Cytokines Level in Sample of Iraqi Patients with Hyperthyroidism
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Background: Hyperthyroidism is a serious public concern, due the continuous increase in its prevalence and its impact on the mortality rates. Autoimmune hyperthyroidism is seen as a thyroid gland problem. Pro-inflammatory cytokines are crucial for the growth and development of hyperthyroidism, it was shown that the level of several pro-inflammatory cytokines were higher in the hyperthyroidism patients. Objective: This work was aimed to assessment the concentration of certain cytokine in hyperthyroid patients. Materials and Methods: Sixty hyperthyroidism patients and 30 healthy individuals with age range from (30-65) years old were enrolled in this study through their presence at the National Center for Diabetes Treatment and Research in Bag

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
design of cdte photoconductor detector and study of some electrical
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Been manufacturing detector Altosalih optical pattern contact metal semiconductor through deposition poles of aluminum metal on the chips of crystal cadmium Tleraad (CdTe) with directional [111] and growing with laboratory and annealed at a temperature 80c for 30 minutes and eat Study of some electrical properties nailed and scoutNmadj ??????? copper with non ??????? models to see effect Alichoab well research deals impact Alichoab and frequency detector resistance

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Publication Date
Fri Jan 02 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Elevation in surface temperature of root canals obturated with different thermoplasticized gutta-percha obturation techniques-an in vitro study
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Background: Many studies have been conducted to evaluate the effect of using a hot material in the root canal and its potential for causing damage to the tooth supporting structure. Materials and methods: thirty permanent premolars were obturated with thermoplasticized Gutta-Percha using three different obturation techniques: soft core, Thermafil, and obtura to evaluate the rise in temperature on the root surface using a multipurpose digital thermometer. Results: temperature increases was significantly greater for Obtura versus Soft core (p<0.003), not significant for Thermafil versus Soft core (p<0.087), and Thermafil versus Obtura (p<0.125). Conclusions: temperatures rise on the root surface were below the critical level and, therefore, s

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Publication Date
Sat Jun 30 2012
Journal Name
Al-kindy College Medical Journal
Topical Diclofenac Therapy for Mondor's Disease of the Breast
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Background: Mondor's disease means superficial thrombophlibitis of the chest wall in human, treatment is entirely symptomatic. Hot, wet dressing and anodynes may be used for pain relief.
Objective: To evaluate the role of systemic and transdermal action of diclofenac (olfen) with respect to the symptom and sign (pain, erythema along the superficial vein), and the use of Doppler ultrasonography which is a colored ultrasound used for assessment of flow of blood in vessels.
Method: The study was performed on 12 cases with Mondor's disease in middle age female patients with the involvement of lnframammary veins in all of the them (commonly affected), 4 cases had reassurance only, 4 cases had reassurance with systemic diclofenac, and th

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Publication Date
Sun Mar 13 2011
Journal Name
Baghdad Science Journal
Effect of Diclofenac (Voltaren) in histological structure of kidney in male Rabbits (Oryctolagus cuniculus )
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This study was designed to know the effect of Diclofenac sodium (voltaren) drug on the histological composition of kidney in domestic rabbits . Twelve adult males with (1.4) kg weight . The first group of animals administrated orally by 1 ml of Voltaren with 6 mg/kg , while the second group with (1) ml of distal water (as control group ) . the administrated continue for (60) days sequentially. The treatment with voltaren showed pathological cases in tissues and cells of kidney including necrosis, infilteration ,congestion in blood vessels edema.Also epithelial separation in kidney tubules in comparison with control group Conclusion from the above results, revealed that voltaren had negative effects on the kidn

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Publication Date
Sat Oct 03 2020
Journal Name
International Journal Of Pharmaceutical Research
Serum Afamin As A Novel Biomarker for NonAlcoholic Fatty Liver Disease as A Complication of Hypothyroidism in Iraqi Patients.
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Afamin, which is a human plasma glycoprotein, a putative multifunctional transporter of hydrophobic molecules and a marker for metabolic syndrome. Afamin concentration have been proposed to have a significant role as a predictor of metabolic disorders. Since NAFLD is associated with metabolic risk factors, e.g., dyslipidemia, insulin resistance and visceral obesity, it is considered as the hepatic manifestation of the metabolic syndrome. The objective of this study is to determine Afamin levels in hypothyroid patients with and without fatty liver disease and compare the results with controls. Also to study the relationship of Afamin level with the Anthropometric and Clinical Features (Age, Gender, BMI and Duration of Hypothyroidism) , Serum

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Phytochemical Study of Cynara scolymus L. (Artichoke) (Asteraceae) Cultivated in Iraq, Detection and Identification of Phenolic Acid Compounds Cynarin and Chlorogenic Acid
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The leaves of globe artichoke, Cynara scolymus Family Asteraceae/ compositea have long – used in traditional medicine and now included in British and European Pharmacopeia, the British Harbal Pharmacopeia and complete German Commission E monographs.The plant originally comes from Mediterranean region and North Africa and cultivated around the world. The flowers are used worldwide for nutrition purposes and the leaves for medical purposes including hepatic affections. The plant wildly distributed in Iraq in the watery lines and boundary of the field.The plant contains many phytochemicals such as the bitter phenolic acids whose choleretic and hypocholestremic as these compounds are antioxidant. Other materials to h

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Publication Date
Tue Jun 01 2021
Journal Name
Iraqi Journal Of Physics
Study of the Static and Dynamic Nuclear Properties and Form Factors for Some Magnesium Isotopes 29-34 Mg
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Nuclear structure of 29-34Mg isotopes toward neutron dripline have been investigated using shell model with Skyrme-Hartree–Fock calculations. In particular nuclear densities for proton, neutron, mass and charge densities with their corresponding rms radii, neutron skin thicknesses and inelastic electron scattering form factors are calculated for positive low-lying states. The deduced results are discussed for the transverse form factor and compared with the available experimental data. It has been confirmed that the combining shell model with Hartree-Fock mean field method with Skyrme interaction can accommodate very well the nuclear excitation properties and can reach a highly descriptive and predictive power when investiga

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Publication Date
Fri Jan 02 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of tissue displacement in posterior palatal seal area with different impression techniques with varying palatal forms
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Background: This study was designed to measure the displacement pattern of posterior palatal seal (pps) area in different forms of the palate and with different impression techniques. Materials and method: This study was used to measure the displacement pattern of (pps)in different palatal shapes by using different impression materials Korrecta wax No.4,Green compound and design of House for pps for each palatal forms by using a 3D Scanner of CAD/CAM and measuring the distance between 2 points in pps area by using Caural Threw. Result: The results show highly significant differences between these techniques and the control group (impression with light body) Conclusion: The physiological impression technique of pps with Korecta wax no.4

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