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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 Jan 01 2026
Journal Name
Aip Conference Proceedings
Synthesis and characterization of new liquid crystals compounds containing to the 1,2,4-oxadiazole unite derived from phthaloyl chloride
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In this work, new compounds containing 1,2,4-oxadiazole units were synthesized, characterized, and their crystalline liquid qualities were also studied. The synthesis of compound [I ] starts with the reaction 4-hydroxybenzonitrile with phthaloyl chloride to yield nitrile compound. Then the later compound reacted with hydroxyl amine hydrochloride to obtain compound [II]. Next, 1,2,4-Oxadiazole compounds [III]a-c and [IV] were obtained by the reaction between compound [II] with various acid chlorides(acetyl chloride, chloroacetyl chloride, benzoyl chloride) and phthaloyl chloride in pyridine, respectively. FTIR, 1HNMR and mass spectroscopy were used to analyze the synthesized compounds Spectroscopic investigation verified the synthetic

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Publication Date
Fri Sep 01 2017
Journal Name
Journal Of Construction Engineering And Management
Integrating Worker Health and Safety into Sustainable Design and Construction: Designer and Constructor Perspectives
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Publication Date
Wed Jan 01 2020
Journal Name
Civil Engineering Journal
Dynamic Response of Historical Masonry Minaret under Seismic Excitation
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In order to study the dynamic response of historical masonry structures, a scaled down brick masonry model constructed in civil engineering department at Baghdad University to simulate a part of a real case study, which is Alkifil historic minaret. Most of the previous researches about masonry structures try to understand the behavior of the masonry under seismic loading by experimental and numerical methods. In this paper, the masonry units (bricks) simulated in scale (S= 1/6) with the exact shape of the prototype bricks. Cementitious tile adhesive was selected to be the mortar for the modeling. The height of the model designed to be 1.5 m with a 0.5 m diameter. Detailed construction steps were presented in this paper. Experts buil

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Publication Date
Thu Jan 30 2020
Journal Name
Journal Of Engineering
Dynamic Response Assessment of the Nigerian 330kV Transmission System
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This paper presents the dynamic responses of generators in a multi-machine power system.  The fundamental swing equations for a multi-machine stability analysis are revisited. The swing equations are solved to investigate the influence of a three-phase fault on the network largest load bus. The Nigerian 330kV transmission network was used as a test case for the study. The time domain simulation approach was explored to determine if the system could withstand a 3-phase fault. The stability of the transmission network is estimated considering the dynamic behaviour of the system under various contingency conditions. This study identifies Egbin, Benin, Olorunsogo, Akangba, Sakete, Omotosho and Oshogbo as the key buses w

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Improvement of the surface hardness and wear resistant of low carbon steel using laser radiation
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Publication Date
Thu Jun 30 2022
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
STUDY OF SOME GROWTH CRITERIA AND YIELD OF SOYBEAN CROP WITH THE EFFECT OF BORON AND SOME GROWTH REGULATORS: STUDY OF SOME GROWTH CRITERIA AND YIELD OF SOYBEAN CROP WITH THE EFFECT OF BORON AND SOME GROWTH REGULATORS
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The study was conducted at research station A, department of field crops, college of agricultural engineering sciences, university of Baghdad during summer 2021 to evaluate the effect of boron and some growth regulators on some growth criteria and yield of soybean crop (cv. shimaa). The experiment  was carried out according to split plots by using randomized complete block design with three replications. The main plots included three concentrations of boron (75, 150 and 225) mg.L-1, the sub-plots included three levels of growth regulators, spraying kinetin (100 mg. L-1), spraying ethrel (200 mg.L-1) and spraying kinetin (100 mg.L-1) + spraying ethrel (200 mg.L-1) as

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Publication Date
Wed Jul 13 2022
Journal Name
International Journal Of Health Sciences
Study of the reliability of serum vascular endothelial growth factor and its soluble receptor as markers of diabetic nephropathy in type 2 diabetes patients
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The levels of circulating angiogenic and anti-angiogenic factors, namely vascular endothelial growth factor–A (VEGF-A) and soluble vascular endothelial growth factor receptor-1 (sVEGFR-1), have been linked to the development of renal dysfunction due to the proliferation of microvasculature within the kidneys of type 2 diabetic (T2DM) patients. The study aims to scrutinize serum levels of VEGF and sVEGFR-1 in a sample of Iraqi diabetic nephropathy patients to support their reliability as markers for the prediction of nephropathy in type 2 diabetes mellitus patients as well as to assess the ACE inhibitor’s effect on the levels of these two markers. Method: The ninety participants of this case-control study were split into three gr

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Pakistan Association Of Dermatologists
The role of epigenetics in immunosuppression in patients with infectious diseases as a fascinating applied observation
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Publication Date
Wed Jun 14 2017
Journal Name
Iraq Journal Of Agricultural Research
STUDY THE EFFECT OF THE TYPE AND PERIOD OF MUTALISTIC WITH ARBUSCULAR MYCORRHIZA AND SOIL FERTILITY IN THE GROWTH OF TOMATO PLANT
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The current study was conducted to evaluate the effect a mixture of threespecies of arbuscular mycorrhizal fungi (Glomus etunicatum, G. leptotichum andRhizophagus intraradices) double and triple mixture and organic matter by usingplastic pots in the greenhouse at some mycorrhiza and physiological limitationscharacteristics in tomato plant after four and eight weeks of cultivation. Theresults of the determinants mycorrhiza significant increase the percentage ofmycorrhizal frequency F% dry weight of roots mycorrhiza (g.plant-1) andorganic matter in all mycorrhiza single, double and triple mixture after four andeight weeks cultivation treatments. The highest percentage of mycorrhizalfrequency and increase the dry weight of the root in the trea

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Publication Date
Fri Jul 19 2024
Journal Name
Baghdad Science Journal
Synthesis, Characterization, and Thermal Studying of VO(II), Cu(II), Zn (II), Cd(II), and Au (III) Complexes with Azo Dye and Evaluation as Antioxidants
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حضرت معقدات كل من الفنادايل, الخارصين, النحاس والكادميوم بتكافؤهم الثنائي والذهب بتكافؤه الثلاثي بأستخدام صبغة ازوجديدة (6،4،2-ثلاثي هيدروكسي-3-((3-هيدروكسي فنيل) ثنائي زينيل ) فنيل ) ايثان-1-اون المحضرة من ملح الديازونيوم مع ٦,٤,٢- ثلاثي هيدروكسي اسيتوفينون بعد عزل (E)-1-(2,4,6-trihydroxy-3-((3-hydroxyphenyl)diazenyl)phenyl)ethan-1-one تم تشخيصها بواسطة الطرق الطيفية المتاحة  والتقنيات التشخيصية لكل من التحليل الدقيق للعناصرواطياف كل من ال

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