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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
Mon Jun 01 2020
Journal Name
Journal Of Analytical Chemistry
Ion Pair-dispersive Liquid–Liquid Microextraction Combined with Spectrophotometry for Carbamazepine Determination in Pharmaceutical Formulations and Biological Samples
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A simple, economical and selective method employing ion pair dispersive liquid−liquid microextraction (DLLME) coupled with spectrophotometric determination of carbamazepine (CBZ) in pharmaceutical preparations and biological samples was developed. The method is based on reduction of Mo(VI) to Mo(V) using a combination of ammonium thiocyanate and ascorbic acid in acidic medium to form a red binary Mo(V) thiocyanate complex. After addition of CBZ to the complex, extraction of the formed CBZ−Mo(V)−(SCN)6 was performed using a mixture of methylene chloride and methanol. Then, the measurement of target complex was performed at the wavelength of 470 nm. The important extraction parameters affecting the efficiency of DLLME were studied and o

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Publication Date
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Effect of Addition Different Levels of Kojic Acid and Sodium Alginate as a substitutes of conventional Antibiotic on the Characteristics of Cryopreserved Semen of Buffalo Bulls
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Abstract<p>This experiment examined the effects of adding sodium alginate and KOJIC acid as substitutes of Conventional antibiotics to soybean lecithin extender on the characteristics of cryopreserved and frozen buffalo bull semen, as well as evaluation of their additions as antibiotics that to help lowering the microbial load. Following the collection and dilution of in the soybean lecithin extender, the experimental treatments were separated into five groups, as follows: T1: (control-) without adding any antibiotics; T2: (control+) adding the conventional antibiotics Gentamicin 0.4 IU and Tylosin 0.08 IU per 100 ml; T3: adding Kojic acid at (0.06 g/L) T4: adding sodium alginate at (0.6 mg/mL)T</p> ... Show More
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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Examining how PMMA and polyamide denture base materials' physical characteristics are affected by electrolyzed water used as a denture cleaner
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Denture cleansing is an essential step that can stop cross‑contamination and adds to the health of the patient, denture durability, and the general quality of life. A disinfection technique must be practical and devoid of damaging effects on the material's properties used to construct the denture base. The main aim of this study is to evaluate the effect of three concentrations of electrolyzed water denture cleanser on heat cure acrylic and polyamide after immersion in electrolyzed water. The evaluation is based on their efficacy on surface hardness, wettability, and color stability compared with one submerged in distilled water as a control group. The method consists of eighty samples of heat-cured acrylic and polyamide material.

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Publication Date
Mon Nov 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The correlation between identifying needs and choosing the appropriate productive art for use / primary health care centers as an example
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        The purpose of the study is to identify the need to improve health services in Iraq by determining the efficiency of service in health care centres and working on exploiting limited resources through choosing the most efficient technological art represented by using precast concrete technology to fill the shortfall in the establishment health centres for primary care and to explain the impact of this on saving resources, time, and increasing production efficiency. To achieve this, the quantitative analysis adopted as a methodology in the study by determining the size of the deficit in the infrastructure of health centres for primary care according to the standard of a he

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Publication Date
Wed Dec 30 2009
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Differences Between Sodium Metasilicate and Silicic Acid as Silica Source for Zeolite Y Nano particles Synthesis by Sol- Gel Method
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Zeolite Y nanoparticles were synthesized by sol - gel method. Dffirent samples using two silica sources were prepared.
Sodium metasilicate (Na2SiO3) (48% silica) and silicic acid silica (H2SiO3) (75% silica) were employed as silica
source and aluminum nitrate (Al(NO3)3.9H2O) was the aluminum source with tetrapropylammonium hydroxide
(TPAOH) as templating agent.
The synihesized-samples were characterized by X-ray diffraction, showed the requirement of diffirent aging time for
complete crystallization to be achieved. Transmission Electronic Microscope (TEM) images, showed the particles were
in the same range of 30 - 75 nm. FT-IR spectroscory, showed the synthesized samples having the zeolite Y crystal
properties. The i

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Publication Date
Mon Jan 01 2018
Journal Name
Al–bahith Al–a'alami
Political Marketing and the Formation of Trends in Public Opinion on Social Networking Sites: An Analytical Study of the Two F.B. Pages: the Prime Minister and the Parliament President
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The social networking sites have become one of the most important promotional instruments for their characteristic of facilitation of communication and the creation of public platform for discussion and formation of new points of view. These sites were used in the political marketing process where politicians use Facebook pages to promote their ideologies and spread their programs for the purpose of an influencing public opinion.
This research deals with the way by which political products are the Iraqi parliament. We adopt the methodology for analyzing the contents of these pages during three months starting from September,12 2016 to March 1, 2017 characterized by a lot of changes and events, in particular the beginning of the war o

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Accounting measurement of strategic storage in light of government support and its implications for presentation and disclosure / proposed model: an analytical study at the General Company for Grain Trade
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يؤدي عرض معلومات مضللة او محرفة ضمن القوائم المالية والتي تعد أهم مصادر المعلومات الموثوقة التي يُعول عليها لاتخاذ القرارات السليمة الى عدم قدرتها على عكس نتيجة النشاط والمركز المالي لها او اعمال الوحدة الاقتصادية لتلك الفترات الزمنية بصورة صادقة وعادلة نتيجة لنوعية المعلومات المفصح عنها في القوائم المالية لذلك زاد الاهتمام بتطوير الممارسات المحاسبية لتتضمن افصاحات كافية بغرض اعطائهم صورة صادقة وعادلة

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Publication Date
Tue Aug 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Sustainability of Agricultural Productivity of Potato Crop in Desert Soils and Evaluation of Water Productivity Under Drip Irrigation System with Future Climate Changes
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A field experiment was conducted during the spring season 2020 in Karbala proving/ Al-Sharia Distrit, located at latitude N 32° 42' 13.8" and longitude E 43° 54' 36.6" and at an altitude of 27 m above sea level. The experiment included a study of two factors: the first, Irrigation Interval, three treatments were used: irrigation treatment every 2 days, Irrigation treatment every 4 days, and Irrigation treatment every 6 days. The second factor is the addition of soil conditioners, in which four treatments were used: the control treatment without any addition, the treatment of adding bio-organic fertilizers, the treatment of adding water-conserving technology (polymer), and the treatment of adding water-conserving technology + fertilizers O

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Publication Date
Sun Mar 15 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Assessment of some mechanical properties of Imprelon® and Duran® thermoplastic Biostar machine sheets in comparison with some types of acrylic resins
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Background: Imprelon® Biostar foils are new alternative tray material that has become increasingly popular because oftheir several advantages. Also, (Duran®) is another type of Biostar foils which is used in splint therapy. This study assessed some mechanical properties of these two types Biostar sheets in comparison with some types of acrylic resins used for construction of trays and splints. Materials and Methods: A total of 150 specimens were prepared, 30 specimens for each test, 10 for each group material in order to assess some mechanical properties of the Imprelon® Biostar foil (dimension stability, surface roughness and shear bond strength of Imprelon® materialto zinc oxide impression material) and compare them to that of the oth

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Publication Date
Fri Dec 07 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Effects of Aldosterone, Osteoprotegerin and Fibroblast Growth Factor-23 and Some Biochemical Markers in Chronic Kidney Disease Patients (Stage II-IV) among Patients with or without Cardiovascular Events
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Chronic Kidney Disease (CKD) is a public health problem and many studies support the link between kidney dysfunction and cardiovascular events.  Aldosterone has been shown for decades that a plasma aldosterone concentration is elevated in CKD. Whilst, Osteoprotegerin (OPG), after its capacity to protect bone, also osteoprotegerin is elevated in patients with chronic kidney disease (CKD), where it could predict the deterioration of kidney function, cardiovascular, vascular events and all-cause mortality. On the other hand, fibroblast growth factors (FGFs), in patients with CKD, its levels seem to increase progressively as kidney function worsens. The aim of the present study is to assess the correlations between serum osteoprotegerin

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