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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 Mar 01 2025
Journal Name
Cytokine
Role of Interleukins-8, -17 and -22 in Iraqi postmenopausal women with Osteoporosis
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Osteoporosis (OP) is a systemic skeletal disease characterized by low bone mineral density and deterioration of bone architecture, resulting in bone strength reduction and increased fracture susceptibility. Estrogen deficiency in post-menopausal women is possibly responsible for the instability between bone formation and resorption, which is managed by specific osteoclastogenic cytokines that may be leading to resorption. This study aims to estimation of the concentrations of interleukins −8, −17, −22, beside to certain parameters in blood serum and explained their roles in the development of osteoporosis pathogenicity in postmenopausal women. Materials and Methods A case-control study included 108 Iraqi postmenopausal women participa

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Publication Date
Fri Feb 01 2013
Journal Name
Ijbpas
ALTERATION OF IMMUNE MEDIATORS IN PATIENTS WITH HEPATITIS B AND C VIRUS INFECTION
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HBV and HCV are the major causes of chronic liver diseases throughout the world, and constitute a major global health risk. There is accumulated evidence that the imbalance of proinflammatory and anti-inflammatory cytokine production may play an important role in the pathogenesis of viral hepatic infections and may influence the clinical outcome and disease progression. This study was undertaken to analyze the circulating levels of Tumor Necrotic Factor (TNF-α) and Th2 cytokine IL-10 in patients infected with Hepatitis B and C virus. The study population consisted of 30 patients with chronic HBV, in addition to other 30 patients with chronic HCV infection were recruited on their first examination at the Al-Kindy General Hospital in Baghdad

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Publication Date
Thu May 05 2022
Journal Name
Al-kindy College Medical Journal
Time-Trend Analysis of Bladder Cancer and its Association with Bilhariziasis in Egypt
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Background: Both bladder cancer and schistosomiasis are endemic in Egypt. The former has a unique epidemiological pattern, which has been linked to bladder infestation by Schistosoma. The last decades have witnessed a great reduction in the infection rate of schistosomiasis and a decline in the incidence and changes in the patterns of bladder cancer. Whether these changes are linked to each other or a co-incidence is a subject of investigations.

Method: Literature on epidemiological data of bladder cancer and Schistosoma in Egypt was searched for in Medline, Scopus, PubMed, and Google Scholar. Furthermore, a hand search for literature and reports released by the Egyptian government and involved agencies was perfo

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Evaluation of ELectrolytes in Adult Patients with Acute Leukemia before and after Chemotherapy
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Abstract:Leukemia is a cancer of early blood forming cells. Most of them are cancers of white blood cells , however some leukemias start in other blood cell types.Electrolytes have modulatory effects on several biological mechanisms in the body namely as stabilizers,element of structures, essential element for hormonal function and also co-factors for a number of enzymes.In this study serum electrolytes levels were measured in patients with acute leukemia (AL) disorders before and after chemotherapy(anthracycline, doxorubicin, cytarabine ,prednisone, vincristine and doxorubicin) during one month and compared with that of control group. Blood samples were obtained from (43) patients (28 males and 15 females) aged (15-55)years;juset before an

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Publication Date
Mon Dec 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
A Comparative Study of Pressure Losses and Hole Cleaning Efficiency of Water and Polymer solutions in Horizontal Wells
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The main objective of this study is to experimentally investigate the effect of the CMC polymeric drag reducer on the pressure drop occurred along the annulus of the wellbore in drilling operation and investigate the optimum polymer concentration that give the minimum pressure drop. A flow loop was designed for this purpose consist from 14 m long with transparent test section and differential pressure transmitter that allows to sense and measure the pressure losses along the test section. The results from the experimental work show that increasing in polymer concentration help to reduce the pressure drop in annulus and the optimum polymer concentration with the maximum drag reducing is 0.8 kg/m3. Also increasing in flow rate a

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Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Physics
Study and measurements of the uranium and amorphous crystals concentrations in urine samples of breast cancer female patients
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In this work, Kinetic Phosphorescence Analyzer (KPA) has been used to measure the concentrations of uranium (UC) and Amorphous crystals (AMO) in urine samples of breast cancer patients in Baghdad. Additionally, a relation between UC and AMO with respect to patient's age has been deduced and studied.
Forty one urine samples of patients and five for healthy were taken from females lived in different residential area of Baghdad. The measured maximum UC value for urine samples of patients was 2.35 ± 0.053, the minimum value was 0.86 ± 0.034 μg/L, and an overall average was 1.6 ± 0.027 μg/L while the average UC for healthy females was 1.03 ± 0.020 μg/L.
From these results, AMO concentrations were found for all breast cancer patie

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Publication Date
Thu Nov 08 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
The effect of mouth rinses on surface micro hardness of two esthetic restorative materials
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Objective: To evaluate the effect of mouth rinses (Biofresh and ZAK) on the surface micro hardness
of two light cure restorative material (Tetric ceram ivoclar-vivadent) and (3M Z 250) dental
composite.
Methodology: The microhardness values of (sixty) composite specimens were measured at the top
surfaces after 24 hours of immersion in different solutions (Biofresh, Zak mouth wash and distilled
water as control). Comparison done using descriptive statistics (mean, SD, SEM, minimum and
maximum values) and inferential statistics (ANOVA and LSD) test.
Results: The biofresh mouth rinse which has high alcohol containing has less effect on
microhardness of tetric ceram than the zak &distiled water , while the effect

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Publication Date
Wed Nov 22 2017
Journal Name
Farm Machinery And Processes Management In Sustainable Agriculture, Ix International Scientific Symposium
INFLUENCE OF SURFACE TENSION OF WATER ON DROPLET SIZE PRODUCED BY FLAT JET NOZZLES
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Publication Date
Thu Jul 25 2024
Journal Name
Metals
The Effects of Three Antibacterial Nanoparticle Coatings on the Surface Characteristics of Stainless Steel
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The aim of this study is to investigate the antibacterial capabilities of different coating durations of three nanoparticle (NP) coatings: molybdenum (Mo), tantalum (Ta), and zinc oxide (ZnO), and their effects on the surface characteristics of 316L stainless steel (SS). The coated substrates underwent characterization utilizing field emission scanning electron microscopy (FE-SEM), energy dispersive X-ray spectrometry (EDX), and X-ray diffractometer (XRD) techniques. The antibacterial efficacy of NPs was evaluated using the agar diffusion method. The FE-SEM and EDX images confirmed the presence of nano-sized particles of Mo, Ta, and ZnO on the surface of the substrates with perfectly symmetrical spheres and a uniform distribution of

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Engineering Science And Technology
A proposed dual size design for energy minimization in sub-threshold circuits
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Sub-threshold operation has received a lot of attention in limited performance applications.However, energy optimization of sub-threshold circuits should be performed with the concern of the performance limitation of such circuit. In this paper, a dual size design is proposed for energy minimization of sub-threshold CMOS circuits. The optimal downsizing factor is determined and assigned for some gates on the off-critical paths to minimize the energy at the maximum allowable performance. This assignment is performed using the proposed slack based genetic algorithm which is a heuristic-mixed evolutionary algorithm. Some gates are heuristically assigned to the original and the downsized design based on their slack time determined by static tim

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