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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
Sun Jun 04 2017
Journal Name
Baghdad Science Journal
Hematological Study of Infants Amoebiasis in Duhok City
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Out of 180 children, 60 (33.3%) have Amoebiasis infection as diagnosed by direct wet smear and Saturated Salt Solution (SSS). SSS method is more significant (P=0.001) in diagnosis of the disease. Number of children infected with Amoebiasis infection is higher in infants aged 1-6 months, but without any significant difference to ages 6-12 or 12-18 months. In contrast, infants aged 18-24 months are significantly differant (P=0.01) as the infection rate is 16.6%. Gender also is seen to be reduced in significance (P= 0.001) for females aged 18-24 months. Blood profile of the involved infants has shown a significant variation (P=0. 01) for all blood profile parameters (RBC (P=0.05), WBC (P=0.001), Lymphocytes (P=0.05), Granulated WBC (P=0.05),

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Publication Date
Fri Sep 30 2016
Journal Name
Advances In Bioresearch
Study of the Pest insects in Plastic Houses
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Publication Date
Sun Mar 03 2013
Journal Name
Baghdad Science Journal
Comparative study of oxidative stress in diabetes mellitus
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The aim of the study was comparative between oxidative stress in diabetes mellitus using the measurement of some biophysical and biochemical parameters on two groups of diabetic patients, were conducted in the Al-Yarmuk Teaching Hospital,30 patients insulin dependent diabetes mellitus (IDDM) or type 1 ,their ages ranged between (15-45) and30 patients non- insulin dependent diabetes mellitus (NIDDM) or type 2,their ages ranged between (42-65).This study has been compared with 30 healthy subjects. The present study was demonstrated to evaluate the alteration in oxidative stress as measured by plasma and red blood cells Malondialdehyde (MDA) andchanges in antioxidant mechanism as measured by plasma and red blood cells Glutathione (GSH)

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Kinetic Study of Polymerization Isopropylacrylamide in Aqueous Solution
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An experimental of kinetics investigation of the solution free radical polymerization of isopropylacrylamide (IPAM) initiated with potassium persulfate (PPS) was conducted. The reactions were carried out at constant temperature of 60 °C in distilled water under unstirred and inert conditions. Using the well-known conversion vs. time technique, the effects of initiator and monomer concentration on the rate of polymerization (Rp) were investigated over a wide range. Under the conditions of our work, the orders 0.38 and 1.68 were found with respect to initiator and monomer, respectively. However, the rate of polymerization (Rp) is not straight forwardly corresponding monomer concentration. The value 46.11 kJ mol1 was determined as the o

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
STUDY OF EMBARGO’S AFFECT ON CANCER IN IRAQ
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different ?? ? injury ? This study aims to knowing the affect of embargo on cancer tutors in Iraq according to different body systems , In addition, this '?0 kinds study aims at knowing t^e categories ages that can be mostly injured by the cancer Egression analysis and descriptive statistics( median and frequency tables). ^?^???? have been used to achieve these two aims .This study includes ah the seventy cancer s Iraq from 1980-1998 and the data have been from the Ministry of Health / ?? tumors Iraqicancer board administration / central registry. The results of this study are emale productive? : Embargo has affected the ten different body systems as .? central nervous system and opthamamology , Hematology ,Respiratory ? system system , mal

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Publication Date
Wed Dec 30 2015
Journal Name
College Of Islamic Sciences
The Sacrament of Marriage in Christianity: Descriptive study
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The Sacrament of Marriage in the Christian Religion

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Publication Date
Fri Apr 12 2019
Journal Name
Journal Of Economics And Administrative Sciences
The Role of Integration Between The Target Costing and Resource Consumption Accounting Techniques in Reducing Costs and Supporting Competitive Advantage - Analytical Study of The Opinions of a Sample of Employees of The Babylon Cement Factory.
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Abstract

The purpose of this research is to develop a proposed framework for achieving the Integration of the Target Cost and Resource Consumption Accounting Techniques and to show the role they play in reducing products costs and supporting the competitive advantage to cope with contemporary changes. To achieve this goal, the researchers followed the analytical method using the statistical questionnaire as a means of collecting data from the research sample include accounting, administrative, technical, engineering staffs and others. The research sample consists of (56) individuals and for the purpose of conducting statistical analysis of the data and testing hypotheses, the statistical program (SPSS) wa

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Publication Date
Wed Aug 01 2018
Journal Name
Collegian
Behaviour change interventions to improve medication adherence in patients with cardiac disease: Protocol for a mixed methods study including a pilot randomised controlled trial
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Publication Date
Fri May 01 2020
Journal Name
مجلة كلية الاداب
Humility in Christianity Descriptive Study
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Humility is assign of the Purity of the soul and safety of the heart from the disease of pride and arrogance. It represents an important side of the formation of man's character and his behavior since it calls for love, intimacy and connection and a means to free the heart from the chains of envy and grudge. The word Humility (humbleness) appeared in the holy bible in many places. A accordingly, Christianity urged for sticking to it by its followers. The study aims at showing the meaning of humbleness, its importance and example of the humbleness of Jesus Christ (Peace be upon him) under the title (humbleness in Christianity/A Descriptions study). The paper falls into an introduction and three sections. The introduction talks about the mean

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Publication Date
Sat Sep 01 2018
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Director's leadership features and Impact on productive efficiency Study at Iraqi general insurance company: Study at Iraqi general insurance company
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أدى التغير السريع في البيئة الخارجية للمنظمة إلى  ظهور حالة من التنافس الشديد مما زاد تخوف الشركات من فقدان الحصة السوقية والخسارة . مما حدا بالمنظمات إلى الاهتمام بوجود مدير يحمل صفات وخصائص قيادية لما فيه من ميزات في تنظيم الإنتاج  ومقابلة الطلب وتقليل التكاليف وتطوير الأداء للحصول على ميزة تنافسية تحافظ او تزيد من حصتها السوقية وإرباحها .

تسعى الدراسة الى تحديد عدد من الاهداف كان اهمها معرفة الع

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