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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
Thu Aug 03 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Novel Tetradentate ligand Type N4 and its Complexes With CoII,NiII,and PdII.
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           A  new  Schiff base  ligand  [2,3,8,9–tetra -phenyl-1,4,5,7,10,12-hexa azo-5,12- dihydro -6,11- dione 1,3,7,10-dudec-tetra-ene]  [H2L]  and  its  complexes In general formula [M(H2L)]Cl2 (where : M= CoII, NiII, and PdII) were prepared. This ligand was prepared in two steps,in the first step a solution of  benzil in methanol was reacted  under  reflux   with    semicarbazidhydrochlorid  to give an (intermediate compound)[benzyl bis–(Semicarbazone)] which was  reacted  in the  second   step with  benzil giving  the  mentioned  ligand. The

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Publication Date
Fri Jan 01 2021
Journal Name
International Journal Of Drug Delivery Technology
Phytochemical screening and isolation of new compounds
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Synthesis of New Amide and ThioUrease Compounds.
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The reaction of some new Schiff bases ( 2-[(2-Amino – ethylimino)-methyl]-R , 2-({2-[(R-benzylidene)-amino]-ethylimino}-methyl)-R with Benzoyl chloride or Acetyl chloride were carried out. Subsequent reactions of these products N-(2-Amino-ethyl)-N-[Chloro-(R) –methyl]-benzamide or N-(2-{?-[chloro-(R) –methyl]-amino}-ethyl)-N-[chloro-(R) –methyl]- benzamide with thiourea afforded thioureas compounds. The synthesized compounds were confirmed by their IR,UV,spectra and C.H.N. analysis.

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Publication Date
Fri Aug 06 2021
Journal Name
Research Journal Of Pharmacy And Technology
Hepatitis B Surface Antigen level and its Correlation with Age, Gender, and Liver Biomarkers
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Background: Measuring the concentration of hepatitis B surface antigen (HbsAg) in HBV patients can be determined with immunoassay techniques. This study aimed to measure the HbsAg titers in chronic HBV patients and to assess its correlation with patients' ages, gender, and with the levels of liver enzymes and total serum bilirubin. Materials and Method: Fifty-eight chronic hepatitis B infected patients were enrolled in this study. Age and gender of the patients were recorded. HbsAg concentration was tested with automated Immunoanalyzer. The patients were also tested for ALT, AST, ALP, and TSB by automated chemistry analyzer. Results: All the chronic HBV patients have positive HBsAg titers above the negative cutoff (0.05U/L) with mea

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Publication Date
Fri Jul 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Structural and Spectroscopic Study of Novel Tetradentate Macrocyclic Ligand Type N4 and It’s Complexes with CrIII, MnII, FeII, CoII, NiII ,CuII, PdII and CdII
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   Ethylenediamine was reacted in the first step with 2,5 – hexandion to produce the precursor [A] , then [A] was reacted with diethylmalonate to give the new tetradentate macrocyclic Ligand [H2L].This Ligand was reacted with some metal ions in ethanol to give a series of new metal complexes of the general formula [M(HnL)X]m  ( where : M= CrIII  ,      n = 0 ,  X= Cl2 , m= -1 ;  M = MnII , FeII , NiII , CuII ,      n = 1 , X= Cl2 , m = -1 ;  M = CoII , n = 0 ,       X = Cl , m = -1 ; M = PdII , n = 0 , X=0 , m = 0  ; M = CdII , n = 2 , X = 0 ,     m = +2 .  All compounds were characterize

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
D-shape Optical Fiber Development and Enhancement as a Refractive Indices Sensor Using Surface Plasmon Resonance
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This article showcases the development and utilization of a side-polished fiber optic sensor that can identify altered refractive index levels within a glucose solution through the investigation of the surface Plasmon resonance (SPR) effect. The aim was to enhance efficiency by means of the placement of a 50 nm-thick layer of gold at the D-shape fiber sensing area. The detector was fabricated by utilizing a silica optical fiber (SOF), which underwent a cladding stripping process that resulted in three distinct lengths, followed by a polishing method to remove a portion of the fiber diameter and produce a cross-sectional D-shape. During experimentation with glucose solution, the side-polished fiber optic sensor revealed an adept detection

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Publication Date
Mon Jan 01 2018
Journal Name
African Journal Of Hospitality, Tourism And Leisure
An analytical study of the strategic flexibility variation as a function of the dynamic capabilities based on supply chain management (Case study: The General Petroleum Products Distribution Company in Baghdad)
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Scopus
Publication Date
Tue Mar 01 2016
Journal Name
Al-academy
Mechanics ofintertextuality in the series TV historical (mekhtarAlthagafi) a modelseries: سلوان بهاء كاظم الموسوي
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It was not coincidene that much talk about intertxtuality prescription phenomenon tzms the creative process but have directed their tracks beyond the litery taxs prior or contemporaneous as the mechanics of in tertexuality able to contain all the pattems of expression in literary texts and fee structures ofher text copable of understanding and in terpretaion especially as the phenomenon of in twrtexuality actually depends on the existence of Understanding and interpretation, especially as the phenomenon of intertextuality actually depends on the existence of systems indicative independent but carries processes rebuild text templates one way or another are included in the templates and visions of other intellectual, Mstmjh languages cultu

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Publication Date
Wed Mar 15 2023
Journal Name
Al-academy
Active design and its principles in industrial product design
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 The problem of the research came through the following question (what is the effectiveness of active design in contemporary industrial products), and it emphasized the importance of research to make society with its members in a positive state of activity, and what can help the industrial product design to achieve this, but the goal of the study is (determining the characteristics and principles of design Active and its effectiveness in the industrial product), and the study was determined by industrial products related to daily, recreational and sports activity, The researcher relied on a form to determine the axes of analysis for the sample models, in order to reach the results of the research, the most important of which are: Realiz

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Publication Date
Wed Sep 21 2022
Journal Name
Journal Of Planner And Development
The role of municipal councils in achieving and localizing sustainable development in the local community (The municipality of Al-Shafa area in Ajloun governorate in Jordan as a model)
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Ajloun Governorate is considered the smallest governorate in Jordan in terms of area, and its population density rises to 472.2 people/ km2 and is distributed among five municipalities. The Al-Shafa municipality is one of these municipalities. Al-Shafa is rich in its natural and human resources, and the first municipal council was established in it in 2001.

This study seeks to achieve the following general objective: inventory the natural and human resources that Al-Shafa enjoys, and highlight the role of Al-Shafa municipality in achieving and settling sustainable development for the local community. Certain content, which are: the comprehensive approach to geographical reality, the descriptive

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