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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 Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
A Comparative Biochemical Study of Proteins Profile in Iraqi Children and Adolescent with ?-Thalassemia
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The aim of the present research is to study different protein fractions in sera of children and adolescent with  β –thalassemia major and minor and to compare the results with that of healthy control.One hundred fifty children and adolescents were enrolled in this study,including 50 patients with β- thalassemia major , 50 patients with  β- thalassemia minor as pathological control group and another apparently 50 healthy individuals as a control group. The age of all studied  groups ranged from (4-18)years.Total protein, albumin and immunoglobulins were estimated in sera of all subjects.  A Significant  decrease  was  found  in  the  total  protein and  albumin&nb

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Publication Date
Thu Jun 01 2023
Journal Name
Baghdad Science Journal
Comparison Study between Adipsin Levels in Sera of Iraqi Patients with Diabetes and Neuropathy
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The current study was designed to compare some of the vital markers in the sera of diabetic and neuropathy patients via estimating Adipsin, Fasting blood Glucose(FBG), Glycated(HbA1c) hemoglobin, Homeostasis Model Assessment Index (Homa IR ), Cholesterol, High density lipoprotein (HDL), Triglycerides (T.G), Low-density, and lipoprotein (LDL), Very Low Density Lipoprotein (VLDL), in sera of Iraqi patients with diabetes and neuropathy. A total  of ninety  subjects  were divided into three groups: group I (30 diabetic with neuropathy males) and group II (30 diabetic males without neuropathy), and 30 healthy sujects were employed as control group. The results showed a significant decline in Adipsin levels (p>0.05) in neuropathy, T2DM g

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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
A Competitive Study Using UV and Ozone with H2O2 in Treatment of Oily Wastewater
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          In this study, ultraviolet (UV), ozone techniques with hydrogen peroxide oxidant were used to treat the wastewater which is produced from South Baghdad Power Station using lab-scale system. From UV-H2O2 experiments, it was shown that the optimum exposure time was 80 min. At this time, the highest removal percentages of oil, COD, and TOC were 84.69 %, 56.33 % and 50 % respectively. Effect of pH on the contaminants removing was studied in the range of (2-12). The best oil, COD, and TOC removal percentages (69.38 %, 70 % and 52 %) using H2O2/UV were at pH=12. H2O2/ozone experiments exhibited better performance compared to

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of Engineering
Determining and Predicting the Water Demand Dynamic System Model Mapping Urban Crawling and Monitoring Using Remote Sensing Techniques and GIS
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The problem of rapid population growth is one of the main problems effecting countries of the world the reason for this the growth in different environment areas of life commercial, industrial, social, food and educational. Therefore, this study was conducted on the amount of potable water consumed using two models of the two satellite and aerial images of the Kadhimiya District-block 427 and Al-Shu,laa district-block 450 in Baghdad city for available years in the Secretariat of Baghdad (2005, 2011,2013,2015). Through the characteristics of geographic information systems, which revealed the spatial patterns of urban creep by determining the role and buildings to be created, which appear in the picture for the

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of Engineering
Determining and Predicting the Water Demand Dynamic System Model Mapping Urban Crawling and Monitoring Using Remote Sensing Techniques and GIS
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Publication Date
Tue Aug 23 2022
Journal Name
Frontiers In Energy Research
Evaluation of T-Shaped Fins With a Novel Layout for Improved Melting in a Triple-Tube Heat Storage System
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The effects of T-shaped fins on the improvement of phase change materials (PCM) melting are numerically investigated in vertical triple-tube storage containment. The PCM is held in the middle pipe of a triple-pipe heat exchanger while the heat transfer fluid flows through the internal and external pipes. The dimension effects of the T-shaped fins on the melting process of the PCM are investigated to determine the optimum case. Results indicate that while using T-shaped fins improves the melting performance of the PCM, the improvement potential is mainly governed by the fin’s body rather than the head. Hence, the proposed T-shaped fin did not noticeably improve melting at the bottom of the PCM domain; additionally, a flat fin is ad

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Publication Date
Wed Jul 02 2008
Journal Name
Iraqi Journal Of Science
Petrology, geochemistry and tectonic environment of the Shalair Metamorphhic Rock Group and Kater Rash Volcanic Group, Shalair Valley area, Northeastern Iraq
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Publication Date
Mon Jan 01 2024
Journal Name
Lecture Notes In Electrical Engineering
A Study of the Influence of Steel Brushes in Rail Surface Magnetic Flux Leakage Detection Using Finite Elements Simulation
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Publication Date
Sun Jan 30 2022
Journal Name
Iraqi Journal Of Science
Haematological and Demographic Study in Children Infected with Enterobiasis in Al Diwaniyah Province, Iraq
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     Enterobius vermicularis infection is considered as one of the important causes of anaemia and malnutrition among children. This topic has recently received an increased amount of attention.  The objective of this study is to evaluate the demographical, anthropometrical, nutritional, and  haematological status of E. vermicularis infection among children. This study was conducted in Al Diwaniyah province, south of Iraq, for the period of October 2020 to the end of January 2021. The study included 122 children from both genders (males, n= 61, and females, n=61) and their ages ranged between 1 and 14 years. Nutritional status, body mass index (BMI), BMI percentile, and weight- for- age Z score were evaluated for some particip

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Publication Date
Sun Dec 30 2012
Journal Name
Al-kindy College Medical Journal
Effect of car painting vapours on pulmonary and liver function of Automobile painting worker within Baghdad governorate area
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Background: Automobile spray painting is considered an occupation with a high risk of respiratory impairment and asthma. Exposure to organic solvents used for spraying might be of high risk for development of dysfunction in other organs.
Objective: The study was designed to evaluate the pulmonary and hepatic toxicity due to exposure of automobile painters to organic solvents in work places within the Baghdad governorate area.
Methods: Thirty cross sectional selected male workers employed in automobile body paint shops in two industrial areas within Baghdad city (Al-Sheikh Omar and Al-Rasheed camp regions) were recruited to the study during the period from March to May 2012. Thirty non-exposed students and employees in the college o

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