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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 30 2016
Journal Name
College Of Islamic Sciences
Message in detail what was said in the parents of the Prophet  Ibn Kamal Pasha (d. 940 e) study and investigation
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After Hamdallah and his success on the realization of this manuscript (a letter in detail what was said in the parents of the Prophet  Ibn Kamal Pasha (d. 940 e) study and investigation I will review some of the results reached in the realization of this manuscript:
1. The hadiths mentioned in this manuscript are mostly placed or weak.
2 - We are not entitled to speak about the silence of the law for saying Almighty ﭽ ﮮ ﮯ ﮰ ﮱ ﯓ ﯔ ﯕ ﯖ ﯗ ﯘ ﯙ ﭼ Table: 101.
3 in which harm to our Holy Prophet  وله تع ﮂ ﮃ ﮄ ﮅ ﮆ ﮈ ﮉ ﮊ ﮋ ﮌ ﮍ ﮎ ﭼ parties: 57.
4 Because the parents of the Prophet  of the people of the period ordered them to God for the Almighty ﭽ ﯨ ﯩ ﯪ ﯫ ﯬ

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Publication Date
Tue Sep 10 2024
Journal Name
Journal Of Mathematics And Computer Science
The role of human shield in prey‎, ‎crop-raiders and top predator species in southwestern Ethiopia's coffee forests‎: ‎a modeling study
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In this work, we have developed a model that describes the relationships between top predators (such as tigers, hyenas, and others), crop raiders (such as baboons, warthogs, and deer), and prey (such as deer) in the coffee forests of southwest Ethiopia. Various potential equilibrium points are identified. Additionally, the model's stability in the vicinity of these equilibrium points is examined. An investigation of the model's Hopf bifurcation is conducted concerning several significant parameters. It is found that prey species may be extinct due to a lower growth rate and consumption by top predators in the absence of human interference in the carrying capacity of prey. It is observed that top predators may be extinct due to human interfe

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Publication Date
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
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Charge transfer in styryl dyes STQ-1, STQ-2,and STQ-3 with organic media system has been studied theoretically depending on the Franck- Condon rule and continuum dielectric model . The reorientation energies (eV) were evaluated theoretically depending on dipole momentum, dielectric constant , and refrective index n. The rate constant of charge transfer has been calculated depending on the reorientation energy (eV) ,effective free energy , potential height barrier , and coupling coefficient . A matlap program has been written to calculated the rate constant of charge transfer and other parameter. The results of calculations show that STQ-2 dye is more reaction for charge transfer compare with STQ-1 and STQ-3 dyes

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
The Role of the School Garden, and its Importance in the school Building - A field study in the social school service
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This research concerns the fact of the school garden and how can we tackle this issue. The research starts with a question forwarded to those who are interested in the ministry of education matters; the question is that how is the extent of interest in the school garden project? And how it is activated in the Iraqi Educational Institution program? In addition, the analysis reveals the importance of the school garden since we, as teachers and students, suffer from seeing the view of the trashes, the wastes of school furniture, the stinking water and the weeds and how it is accumulated in the back yard of the school. To add fuel to the fire, the increase in number of the students; year after year. This increase leads to adding more classes

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Publication Date
Sun Sep 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
The Role Of The economic And External Factors In Selecting Aggregate Planning Alternatives For Workforce Case Study In Yarmouk Teaching Hospital
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The research aimed to achieve many objectives represented in two variables, which are the impacted factors and the aggregate planning alternatives of workforce in Educational Al- yarmouk Hospital , This research started from a problem focused on finding solutions to the demand’s  fluctuation  or the energy limitation while the study importance is emerged from diagnosis the suitable strategy and adopt the suitable alternatives due to their importance in meeting the demand for the health service submitted by the hospital .This study  based on choosing assumptions of connection relationship and the impact among the mentioned variables in the(surgery and internal diseases) departments. The research is dependent on ch

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Evaluation of Amygdalin (B17) and Cucurbita pepo (Pumpkin seed) Activity Against Blastocystis from Diarrheic Patients in Baghdad, Iraq: in Vitro Study
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Blastocystis is a ubiquitous human and animal protozoa that inhabit the gastrointestinal tract. Metronidazole is considered the standard drug for the treatment of Blastocystis infection; however, there is growing evidence of treatment failure, hazardous side effects, and appearance of strains resistant to metronidazole. In the last era, many studies have been implicated in the quest for new treatments for Blastocystis infection, especially natural products. Attention has been focused on the effect of Amygdalin (B17) and pumpkin seed on eradicating parasitic infections. The current work was built up to explore the in vitro efficacy of two natural compounds, Amygdalin (B17) and pumpkin seeds against

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Publication Date
Tue Dec 11 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Evaluation of Nursing staff Performance in Cardiac Care Units at Teaching and Non Teaching Hospitals in Kirkuk City: A Comparative Study
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Objective: The descriptive study was used to evaluate nursing staff performance in cardiac care units at teaching
and non teaching hospitals in kirkuk city: A comparative study.
Methodology: A descriptive study was used to evaluate nursing staff performance in cardiac care units. The study
was conducted from December 29th
, 2013 up to the 27th of Apr. 2014. A non-probability (purposive) sample of
(44) nurses who work in cardiac care unit at Azady teaching Hospital and Kirkuk general Hospital was evaluated by
a questionnaire which consisted of two parts; the first part is concerned with the demographic characteristics of
the nurses and the second part concerned Observation check list for evaluation nursing staff Perfo

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Publication Date
Sun Jan 02 2022
Journal Name
Journal Of The College Of Languages (jcl)
A Criticism and study of “The Arabic translations of contemporary Persian novels” (“Translations of Muhammad Alauddin Mansour” as a model): قنقـــد و بررسی ترجمـــــه¬ی عربی رمــــان¬های معـــــاصر فــــارسی (ترجمه¬های محمد علاء الدین منصور- بررسی نمونه¬ای)
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     Arab translators have always paid great attention to the translation of the Persian literary genres, in particular, contemporary Iranian novels. They have always translated for the most prominent Iranian novelists such as Jalal Al Ahmad, Sadiq Hidayat, Mahmoud Dowlatabadi, Bozorg Alavi, Ismail Fasih‎, Houshang Golshiri, Gholam-Hossein Saedi, Simin Daneshvar, Sadiq Chubak, Samad Behrangi and others that have succeeded in perfectly picturing the Iranian society.

      Within the perspectives of Arab translators and by using the descriptive - analytical approach, the present study provides an analytical study of the translation into Arabic some of the modern Persian novels. Moreove

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Publication Date
Tue Aug 30 2022
Journal Name
Research Journal Of Pharmacy And Technology
Status of HBeAg in association with other baseline tests in Iraqi patients with CHB
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Chronic Hepatitis B(CHB) is a serious sequel after Hepatitis B Virus infection, although the rate of chronicity is inverse with age but it may be associated with a significant proportion of deaths related to cirrhosis and liver cancer. HBV serology and measurement of hepatocytic enzymes with viral load can predict disease prognosis and response to treatment. HBeAg refers to a high viral replication and associated with more infectivity to others. This study aimed to determine the impact of HBeAg status in chronically infected patients on various baseline tests. A total of 90 patients with CHB infection who were included in this study. Several standardized measures used for liver function tests, viral load and hepatitis B serological

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Publication Date
Wed Apr 07 2010
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis and Spectral Studies for new Schiff base and its Binuclear Complexes with ZnII,CdII and HgII
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A new ligand (H4L) and its complexes with ( ZnII, CdII and HgII) were prepared. This ligand was prepared in two steps. In the first step a solution of terephthaldehyde in methanol was reacted under reflux with 1,2-phenylenediamine to give an precursor compound which reacted in the second step with 2,4-dihydroxybenzaldehyde to give the ligand. The complexes were then synthesized by direct reaction of the corresponding metal chloride with the ligand. The ligand and complexes were characterized by spectroscopic methods FT-IR, UV-Vis, 1 HNMR, and atomic absorption, chloride content, HPLC, mole-ratio determination. in addition to conductivity measurement. The data of these measurements suggest a distorted tetrahedral geometry for ZnII, C

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