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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 01 2023
Journal Name
International Journal Of Research In Social Sciences And Humanities
The Role of Value Chain Analysis as well as Programs and Performance Budget in Reducing Waste of Public Money(Applied Study)
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Programs and performance budget represents a sophisticated method of public budget numbers, which includes all allocations to be determined for each job or activity within a government entity, which is analyzed according to their needs and costs, and this method can be applied using one of the cost accounting techniques, which is the technique of analyzing the value chain that reduces costs by avoiding activities that do not add value and enhance activities that add value to the economic entity, the current research aims to develop the budget system in government entity by using the budget of programs and performance as a tool for planning and monitoring events and activities, thereby reducing the waste of public money by reducing unnecessa

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Publication Date
Mon May 01 2017
Journal Name
Journal Of Stored Products Research
Detection and prediction of Sitophilus oryzae infestations in triticale via visible and near-infrared spectral signatures
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Triticale is a hybrid of wheat and rye grown for use as animal feed. In Florida, due to its soft coat, triticale is highly vulnerable to Sitophilus oryzae L. (rice weevil) and there is interest in development of methods to detect early-instar larvae so that infestations can be targeted before they become economically damaging. The objective of this study was to develop prediction models of the infestation degree for triticale seed infested with rice weevils of different growth stages. Spectral signatures were tested as a method to detect rice weevils in triticale seed. Groups of seeds at 11 different levels (degrees) of infestation, 0–62%, were obtained by combining different ratios of infested and uninfested seeds. A spectrophotometer wa

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Publication Date
Wed Sep 01 2021
Journal Name
Civil Engineering Journal
Measuring of Subjective and Objective Aesthetics in Planning and Urban Design
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The article includes the concept of aesthetics through what has been dealt with in the literature by philosophers and researchers who have addressed this concept in an attempt to derive indicators of aesthetics. The article adopted a descriptive and analytical methodology by reviewing recent literature on the concept of aesthetics and its relation to urban planning and design issues. Many subjective and objective aesthetics indicators have been identified, some of which are classified under real aesthetics, and some under fake aesthetics. The indicators were applied to the Kufa Mosque complex and Sahla Mosque complex as a comparative case study. It was found that the indicators of real aesthetics have a higher weight in determining

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Publication Date
Fri Dec 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Descriptive, Prospective Observational Study- Studying Possible Prediction Factors for Disease Severity and Progression among a Sample of COVD 19 Patients in Iraq
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Abstract

Coronavirus has affected many people around the world and caused an increase in the number of hospitalized patients and deaths. The prediction factor may help the physician to classify whether the patient needs more medical attention to decrease mortality and worsening of symptoms. We aimed to study the possible relationship between C reactive protein level and the severity of symptoms and its effect on the prognosis of the disease. And determine patients who require closer respiratory monitoring and more aggressive supportive therapies to avoid poor prognosis. The data was gathered using medical record data, the patient's medical history, and the onset of symptoms, as well as a blood sample to test the

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Publication Date
Sun Mar 13 2011
Journal Name
Baghdad Science Journal
Effects of Organic Pollution on some Fish and Benthic Macroinvertebrate Groups in Rivers Tigris and Diyala at Baghdad Area.
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Various activities taking place within the city of Baghdad have significantly contributed to organic pollution in Rivers Tigris and Diyala. The present study aimed to assess some physical, chemical and biological aspects of six sites on Rivers Tigris and Diyala as they flow through the city of Baghdad. Monthly samples were collected for the period January to December, 2005. Marked differences in the physical and chemical characteristics of water were noted between the two rivers’ sites. Average values during the study period of dissolved oxygen, biochemical oxygen demand, particulate organic matter, nitrate, phosphate and total dissolved solids for Tigris and Diyala were 7.8,4.7; 2.4,10.4; 350.1,921.4;7.8,13.9;1.2,4.8;814,2176 mg / l re

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Publication Date
Sun May 01 2016
Journal Name
Journal Of Engineering
Assessing Asphalt and Concrete Pavement Surface Texture in the Field
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The incorporation of safety characteristics into the traditional pavement structural design or in the functional evaluation of pavement condition has not been established yet. The design has focused on the structural capacity of the roadway so that the pavement can withstand specific level of repetitive loading over the design life. On the other hand, the surface texture condition was neither included in the AASHTO design procedure nor in the present serviceability index measurements.

The pavement surface course should provide adequate levels of friction and ride quality and maintain low levels of noise and roughness. Many transportation departments perform routine skid resistant testing, the type of equipment us

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Publication Date
Sun Feb 01 2015
Journal Name
Journal Of Engineering
Unit Price and Cost Estimation Equations through Items Percentage of Construction Works in a Desert Area
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This research will cover different aspects of estimating process of construction work in a desert area. The inherent difficulties which accompany the cost estimating of the construction works in desert environment in a developing country, will stem from the limited information available, resources scarcity, low level of skilled workers, the prevailing severe weather conditions and many others, which definitely don't provide a fair, reliable and accurate estimation. This study tries to present unit price to estimate the cost in preliminary phase of a project.  Estimations are supported by developing mathematical equations based on the historical data of maintenance, new construction of managerial and school projects.

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Publication Date
Sun Mar 26 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Evaluation of Poisoning Cases in the Poisoning Consultation Center and Forensic Medicine Institute within Baghdad area
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Social factors may affect the available sources of toxic substances and causes of poisoning, and these factors may change over time. Additionally, understanding the characteristics of poisoning cases is important for treating such patients. Therefore, the present study investigated the characteristics of poisoning cases in Baghdad Poisoning Consultation Center (PCC) and Forensic Medicine Institute (FMI). Data on all poisoning cases reported in PCC and FMI during 2013 were retrospectively obtained from medical records. Total of 1131 reports of poisoning cases (1082 from PCC and 49 from FMI) were analyzed according to age, sex, geographical distribution and causes of poisoning according to the type and class of poisoning agent. The results

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Publication Date
Sat Jan 01 2022
Journal Name
Revista Electronica De Veterinaria
Antibacterial and Anti Biofilm activity of Eucalyptus Plant Extract Spp
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Publication Date
Mon Jun 03 2019
Journal Name
Journal Of Global Pharma Technology
New Diquinazoline Derivatives: Synthesis and Evaluation of AntiBacterial Activi
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Oxazine and quinazoline has a very important in organic chemistry especially in hetero cyclic fields. this research consist the preparation of 4H,4'H-2,2'-bibenzo[d][1,3]oxazine-4,4'-dione compound (1) from di acid chloride with 2-aminobenzoic acid in pyridine as solvent to give compound (2) 3,3'-diamino-2,2'- biquinazoline-4,4'(3H,3'H)-dione .compound 2 include free amino group .this compound was reacted with maleic and phthalic anhydride for synthesized of cyclic imide compounds (3,4).another reaction for compound 2 with some substituted aromatic aldehyde for prepared of some novel Schiff bases (5-9) contains quinazoline ring. compound 1 was treated with sulfathiazole and sulfadiazine for synthesized of sulfa compounds contains sulf

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