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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 30 2014
Journal Name
Al-kindy College Medical Journal
The Role of Interleukine-33 in Inflammatory Bowel Disease
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The inflammatory bowel disease (IBD), Crohn’s disease (CD) and ulcerative colitis (UC) are heterogenous chronic inflammatory disorders of the gastrointestinal tract. The most widely accepted etiopathogenic hypothesis for these disorders suggests an immune mediated process.
Objective: This study was performed to evaluate the role of interleukine-33 in pathogenesis of inflammatory bowel disease and to correlate their levels with the disease activity and/or severity.
Methods: Fifty five subjects with inflammatory bowel disease (41 ulcerative colitis patients and 14 Crohn’s disease patients) their ages range from 16-65 years and 25 apparently healthy volunteers their ages and sexes were matched with the patients were participated i

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Publication Date
Tue Jan 01 2008
Journal Name
University Of Baghdad
The use of remote sensing to study the reflection of the ground cover and its relationship to some soil characteristics in the Abi Gharib area
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Publication Date
Wed Oct 05 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4, 4'-((2-(Aryl)-1H-benzo [d] imidazole-1, 3 (2H)-diyl) bis (methylene)) diphenol
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New series of 4, 4'-((2-(Aryl)-1H-benzo [d] imidazole-1, 3 (2H)-diyl) bis (methylene)) Diphenol (3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr

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Publication Date
Wed Oct 26 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4, 4'-((2-(Aryl)-1H-benzo [d] imidazole-1, 3 (2H)-diyl) bis (methylene)) diphenol
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New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hy

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Estimaion of LgM-anti HEV rubella and cytomegalovirus in the sera of aborted women
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Been investigating a Pfyrus antigen hepatitis pattern J and Virus-positive rubella viral hepatitis antibodies pattern J. declaration followed by the percentage rate-positive patients of measles Allmana antibodies

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Publication Date
Sat Jan 02 2016
Journal Name
Iraq Nat J Chem
Adsorption study of drug cefixime onto surface Iraqi Attapulgite
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Publication Date
Fri Jan 02 2009
Journal Name
Journal Of Baghdad College Of Dentistry
Distribution and localization of ground substance of carbohydrate group in an inflammatory and phenytion induced gingival enlargement using histochemical method
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Publication Date
Thu Jan 24 2019
Journal Name
Journal Of Education College Wasit University
Postmodernism and Technology in Don Delillo's Novel The White Noise
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This paper aims at investigating the effect of postmodernism and technology on the social life in Don Delillo's novel The White Noise. In this novel, Don Delillo portrays the chaotic life by using modern technology which has been presented by three ways. The first way is by television as being a source of information and entertainment. The second way is by the toxic event whereas the third is by Dylar's episode and its destructive consequences. He depicts that through the atmosphere of Jack's family plus its effects on the life and thoughts of the elders and society. He proves that technology is leading humanity not to safety, but to death. He further highlights that by showing the impact of technology on the life of the main charac

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Publication Date
Wed Sep 30 2009
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Prediction of Effective Bed Thermal Conductivity and Heat Transfer Coefficient in Fluidized Beds
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Experimental study of heat transfer coefficients in air-liquid-solid fluidized beds were carried out by measuring the heat rate and the overall temperature differences across the heater at different operating conditions. The experiments were carried out in Q.V.F. glass column of 0.22 m inside diameter and 2.25 m height with an axially mounted cylindrical heater of 0.0367 m diameter and 0.5 m height. The fluidizing media were water as a continuous phase and air as a dispersed phase. Low density (Ploymethyl-methacrylate, 3.17 mm size) and high density (Glass beads, 2.31 mm size) particles were used as solid phase. The bed temperature profiles were measured axially and radially in the bed for different positions. Thermocouples were connecte

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Publication Date
Fri Oct 26 2018
Journal Name
Journal Of Planner And Development
Acceptable and Unacceptable Growth of Industrial Agglomeration in Urban Environment. Baghdad as Case Study
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