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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 Aug 30 2023
Journal Name
Al Mustansiriyah Journal Of Pharmaceutical Sciences
Multiple Sclerosis is a Risk Factor for Hyperthyroidism and Interferon Beta Action on Thyroid Hormones via Novel Immuno-neuro-enzymological Mechanisms
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Objective : Multiple sclerosis (MS) is a common neurological disease deeply linked with the immune-inflammatory disorders whereas the term (multiple) mostly refers to the multi-focal zones of Inflammation caused by lymphocytes and macrophages infiltration besides oligodendrocytes death. Accordingly , the dysfunctional immune system able to damage myelin ( a pivotal component of the central nervous system ) which responsible for communication among neurons. The aim of the present study is to innovate a biochemical relationship between MS and thyroid hormones (THs) by highlighting immunological responses and also to examine the action of Interferon beta (IFNβ) drug on thyroid hormone (THs) and thyroid stimulation hormone (TSH). Materials and

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Publication Date
Wed Sep 30 2015
Journal Name
Journal Of Natural Sciences Research
Study the levels of GPCR, GLP-1 and related hormones controlled and uncontrolled in diabetic patient's.
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The aim of the present study is to evaluate the change in the levels of glucagon, GLP-1 and GPCR in diabetic patient's and diabetic with dyslipidemia as metabolic syndrome. The study included 75 male aged ranged (30-50) years and with BMI (25-29) kg/m2 which divided into three groups as follows: group one (G1): consist of 25 subjects as healthy control group. Group two (G2): consist of 25 patient's with diabetes mellitus and group three (G3): consist of 25 patient's with diabetic and dyslipidemia as metabolic syndrome. Serum was used in determination of FBG, lipid profile, insulin, glucagon, GLP-1 and GPCR. Whole blood was determination of HbA1c. The results revealed significant elevation in FBG and HbA1c in G2 and G3 comparing to G1. While

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Publication Date
Sun Jan 10 2021
Journal Name
Open Access Macedonian Journal Of Medical Sciences
Comparative Study between Neopterin and Alvarado Score in the Diagnosis of Acute Appendicitis and Its Severity
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BACKGROUND: Acute appendicitis (AA) remains a complex case even for experienced surgeons. Rate of negative appendectomy is 5–40% and delayed intervention result in perforated appendicitis in 5–30% of cases. AIM: The aim of the study was to evaluate NPT as a marker for the diagnosis of AA concerning its severity. And compare the diagnostic value of it with the ALV scoring system. METHODS: One hundred twenty patients presented with signs and symptoms of AA and underwent appendectomy, only 84 patients proved to be AA by histopathological examination, were included in the study. Blood samples for neopterin (NPT) estimation and Alvarado (ALV) score was calculated. Control group consists of 45 healthy individual. RESULTS: NPT levels were s

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
A study of Nutritional and Chemical Content in One Kind Chamomile Tea for Infant and Children
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This study has been performed for knowing the nutritional and chemical content of one kind chamomile tea for infant and children available in the pharmacy. The results have been showed that the percentage of essential compounds which represented with moisture, protein, fat, carbohydrate, ash and calories as 7.09%,0.01%,0.01%,92,81%, 0.08% and 371,37 Kal./100g, respectively of dry weight. Also the results have been showed that the percentage of chamomile plant extract that added to the tea as 5.74%. And the result of chemical test for effective materials in alcoholic extract showed consist Tannis, Glycosides, Flavonoids, Alkialoids,and Resins.

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of The College Of Languages (jcl)
Grammatical Behaviour and Uses of Negative and Prohibitive Particles in Semitic Languages: A Comparative Semitic Study
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      Grammatical particles are so important in understanding a text and its meaning in linguistic context. This paper  " Grammatical Behavior and Uses of Negative and Prohibitive Particles in Semitic Languages: A Comparative Semitic Study"

      tackles  a very important topic in Semitic languages. Comparative studies in Semitic languages shed light on  phenomena in different languages that are related or have one common origin. No doubt, such studies have their own effects on language study in general especially when studying a specific phenomenon and explaining it by reliance on the one origin, or by investigating the various phases of its historical development.

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Publication Date
Wed Jan 30 2019
Journal Name
Journal Of The College Of Education For Women
The Basic Words and Terms of Sport Games and Motions in the Holy Quran : semantic study
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(( The Basic word and Terms of sports, games and motions in the Holy Quran : semantic
study )).
The research consists of apreface followed by an Introduction , and three sections and
aconclusion, finally the research concluded with a list of the sources . and also alist of terms
and word in English language for a wider use .
As for reach sections, they are section one it covers a group of words sports games that
are forty two words .
Section two : it covers five fields :-
a- A group of words ( sports ruless) that an seventeen words.
b- A group of ( sports montions ) that are ten .
c- A group of ( sports tools ) that are seven words.
d- A group of ( sports sciences ) that are seven words only .
e- A gro

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Publication Date
Mon Jan 01 2018
Journal Name
Current Research In Microbiology And Biotechnology
Detection of some Physiological and Immunological parameters in Iraqi clinical and subclinical hypothyroid patients: Relationship study
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The present study was performed to evaluate the level of some risk factors (biochemical and immunological) in hypothyroid Iraqi patients considering the different thyroid functional states (hypothyroidism and subclinical hypothyroidism).The study includes 82 patients clinically diagnosed with hypothyroidism. Three study groups have been investigated: (47 clinical hypothyroid patients, 12 subclinical hypothyroid patients 23 healthy individuals) of different ages. This study, show that the proportion of females (83.3 %), (87.2%) in subclinical and clinical hypothyroidisim respectively higher than the proportion of males (16.7%),(12.8%) in subclinical and clinical hypothyrodism respectively of the total patients.The majority of subclinical hyp

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Publication Date
Fri Mar 01 2024
Journal Name
Results In Engineering
Experimental and analytical study of the energy and exergy performance for different evaporative pads in hot and dry climate
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In this work, effects of using different evaporative cooling pads (ECPs) on the energetic and exergetic efficiency of a direct evaporative air cooler (DEAC) have been theoretically and experimentally investigated. Three types of ECPs were used, i.e., honeycomb cellulose cooler pad (HCCP), shading-cloth cooler pad (SCCP), and aspen wood wool cooler pad (AWWCP). For SCCP and AWWCP, a 3-cm pad thickness was used, while for the HCCP, three different values of pad thickness were used, i.e., 3, 5, and 7 cm. Tests were carried out using air velocities of 8, 14, and 19 m/s, measured at the DEAC outlet. Engineering equation solver (EES) used for performing the required calculations of the various parameters affecting the thermal performance of the D

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Publication Date
Fri Mar 31 2017
Journal Name
Journal Of Engineering
Cultivation of Chlorella Vulgaris Using Airlift Photobioreactor Sparged with 5%CO 2 -Air as a Biofixing Process
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The present paper addresses cultivation of Chlorella vulgaris microalgae using airlift photobioreactor that sparged with 5% CO 2 /air. The experimental data were compared with that obtained from bioreactor aerated with air and unsparged bioreactor. The results showed that the concentration of biomass is 0.36 g l -1  in sparged bioreactor with CO2/air, while, the concentration of biomass reached to 0.069 g l -1  in the unsparged bioreactor. They showed also that aerated  ioreactor.with CO2/air gives more biomass production even the bioreactor was aerated with air. This study proved that application of sparging system for  ultivation of Chlorella vulgaris microalgae using either CO2/air mixture or air has a significant

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Publication Date
Wed Aug 10 2022
Journal Name
International Journal Of Biomaterials
Use of Eggshells as Bone Grafts around Commercially Pure Titanium Implant Screws Coated with Nano Calcium Sulfate
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Background. Implant insertion in regions with poor bone quantity, such as the posterior maxilla, is potentially associated with an increased rate of implant failure. Calcium sulfate can be used as the coating material for commercially pure titanium (CpTi) and as the bone graft material around implants when bound to eggshell powder to enhance the bone quality and quantity of bone defect regions. This study performed a torque removal test to evaluate the effectiveness of eggshell powder as a bone substitute for filling bone defects around CpTi-coated implants coated with nanocrystalline calcium sulfate. Materials and Methods. Eighty screw implant designs were used in the tibiae of 20 white New Zealand rabbits. A total of uncoated 20 s

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