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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 Oct 22 2018
Journal Name
Journal Of Economics And Administrative Sciences
The challenges facing the Insurance sector in Iraq Analytical study in Iraqi insurance companies (National insurance company as model)
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Most of World nations are striving to provide the necessary needs to protect their economic properties assets against natural or abnormal disasters that may be inflicted on such property and the means that used by such countries to reduce the damages is insurance, whereas insurance as a system that collects and distributes different risks into the group thus  to achieve a social symbiosis between individuals. The system works to transfer the risks from the individual to the group and then distributes the losses to all members of the group.

According to the importance of the insurance sector and the need to develop it as well as working on improving its performance, this search aims to identify the ac

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Publication Date
Tue Oct 25 2022
Journal Name
Iraqi Journal Of Agricultural Sciences
GROWTH, YIELD, AND ANTIOXIDANT TRAITS OF DIFFERENT PARTS OF BEETROOT AS AFFECTED BY VERMICOMPOST AND GLUTATHIONE
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This study was aimed to assess the impact of vermicompost, glutathione, and their interaction on beetroot (Beta vulgaris L.) growth, yield, and antioxidant traits. The experiment carried out at vegetable field of the College of Agricultural Engineering Sciences - University of Baghdad during fall season 2019. The experiment was conducted using factorial arrangement within Randomized Complete Block Design with two factors and three replicates (3X3X3). Applying vermicompost before cultivation represented the first factor (0, 15, 30 ton.ha-1), which symbolized (V0, V1, V2). Glutathione (0, 75, 150 mg.L-1) which symbolized (G0, G1, G2) represented the second factor. Results showed the superiority of secondary interaction treatment V2G2

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Publication Date
Sun May 31 2020
Journal Name
Buildings
Experimental and Numerical Study of Behaviour of Reinforced Masonry Walls with NSM CFRP Strips Subjected to Combined Loads
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Near surface mounted (NSM) carbon fibers reinforced polymer (CFRP) reinforcement is one of the techniques for reinforcing masonry structures and is considered to provide significant advantages. This paper is composed of two parts. The first part presents the experimental study of brick masonry walls reinforced with NSM CFRP strips under combined shear-compression loads. Masonry walls have been tested under vertical compression, with different bed joint orientations 90° and 45° relative to the loading direction. Different reinforcement orientations were used including vertical, horizontal, and a combination of both sides of the wall. The second part of this paper comprises a numerical analysis of unreinforced brick masonry (URM) wa

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Publication Date
Thu Jun 30 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization and Bioactivity Study of Few Metal Complexes of Curcumin with 2-(1H-Benzimidazol-2-yl) Aniline
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We have synthesized many metal (II) complexes using curcumin L1 as the major ligand and 2-(1H-Benzimidazol-2-yl) aniline L2 as a supporting ligand. The complexes were characterized by spectroscopy methods such as; molar conductivity, elements microanalysis, Fourier-transform spectroscopy (FT-IR), UV-vis, and mass spectroscopy. Both curcumin ligands and L2 were found to be capable of binding to M(II) and metal ions via their two N atoms, according to the data. The formula for the complexes is the same. [M (L1)(L2)H2OCl], where M is Ni(II), Co(II), Cu(II), Cd(II), and Hg(II) (II). Octahedral complexes are proposed for the prepared compounds. The bio-actives suggested that the complexes are effective against bacteria and fungus on a mi

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Publication Date
Thu Jan 01 2009
Journal Name
مجلة ديالى للبحوث الانسانية
Synthesis and study of new Macrocyclic ligand type N2O2 and its complexes with (Co (II) ,Ni (II) ,Cu (II) ,Zn (II) and Cd (II)) ions.
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A new Schiff base ligand [L] [3-methyl-9,10 phenyl -6,7 dihydro-5,8 –dioxo-1,2 diazo –cyclo dodecu 2,11-diene ,4-one ] and its complexes with (Co(II), Ni(II), Cu (II), Zn(II) and Cd(II)) were synthesis.This ligand was prepared in three steps, in the first step a solution of salicyladehyed in methanol reacted under refluxed with hydrazine monohydrate to give an (intermediate compound 1) which reacted in the second step with sodium pyruvate to give an (intermediate compound 2) which gave the ligand [L] in the three step when it reacted with 1,2- dichloro ethane.The complexes were synthesized by direct reaction of the corresponding metal chloride with the ligand. The ligand and complexes were characterized by spectroscopic methods [IR, UV-

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Publication Date
Sun Jan 20 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Antibacterial and Antifungal Activities for Novel Derivatives of 2,2'-(((1-benzylbenzoimidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol)
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The compound 2,2'-(((1H-benzo(d)imidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol) was reacted with benzyl bromide to afford compound (1) which used as row material to prepare a series of compounds through condensation reaction, the starting compound were reacted with tosyl chloride to protect the OH group  to afford compound 2, then reacted benzyl bromide to produce compound (2), then the compound (2) treated with three compounds ( 2-mercaptobenzthiazole, 2-mercaptobenimidazol and 2-chloromethyl benzimidazole) to form compounds 3a,b, 4a,b and 5a,b respectively. In the another step the click reaction of compound 2,2'-(((1H-benzo(d)imidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol) with Propargyl bromide produce compound  6  which reacted

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Publication Date
Mon Jul 01 2024
Journal Name
Journal Of Food Process Engineering
Artificial intelligence‐based modeling of novel non‐thermal milk pasteurization to achieve desirable color and predict quality parameters during storage
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Abstract<sec><label></label><p>This study proposed using color components as artificial intelligence (AI) input to predict milk moisture and fat contents. In this sense, an adaptive neuro‐fuzzy inference system (ANFIS) was applied to milk processed by moderate electrical field‐based non‐thermal (NP) and conventional pasteurization (CP). The differences between predicted and experimental data were not significant (<italic>p</italic> > 0.05) for lightness (<italic>L</italic>*), redness‐greenness (<italic>a</italic>*), yellowness‐blueness (<italic>b</italic>*), total color differences (∆<italic>E</italic>), hue angle (<italic>h</italic></p></sec> ... Show More
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Publication Date
Fri Jan 01 2016
Journal Name
مؤتمر النسوي الثالث / كلية العلوم للبنات
Synthesis , Characterization and study of Biological Activities of Mixed Ligand-Complexes of Saccharin and Trimethoprim with Ni(II),Co(II),Cu(II), Hg(II) and Cd(II)
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Biodegradation Studies in Vitro of Novel Poly(adipic anhydride-co-mannitol)-N-maleoyl Chitosan Networks
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In this work, novel copolymers of poly(adipic anhydride-co-mannitol) were synthesized by melting condensation polymerization of poly(adipic anhydride) with five percentages of mannitol sugar, 1 to 5 Wt.%. These copolymers were purified and then, characterized by FT-IR, which was proved that the cross-linking reaction was caused by nucleophilic attack of mannitol hydroxyl group to acidic anhydride groups of poly(adipic anhydride) backbone and new ester groups were formed and appeared. Also, modified organic-soluble chitosan, N-maleoyl-chitosan, were synthesized by grafting reaction of chitosan with maleic anhydride in DMF as solvent, and it was also purified and characterized by FT-IR. Biodegradation in vitro of the IPNs of poly(adipic anhyd

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Publication Date
Sun Oct 01 2023
Journal Name
Bulletin Of Electrical Engineering And Informatics
A novel data offloading scheme for QoS optimization in 5G based internet of medical things
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The internet of medical things (IoMT), which is expected the lead to the biggest technology in worldwide distribution. Using 5th generation (5G) transmission, market possibilities and hazards related to IoMT are improved and detected. This framework describes a strategy for proactively addressing worries and offering a forum to promote development, alter attitudes and maintain people's confidence in the broader healthcare system without compromising security. It is combined with a data offloading system to speed up the transmission of medical data and improved the quality of service (QoS). As a result of this development, we suggested the enriched energy efficient fuzzy (EEEF) data offloading technique to enhance the delivery of dat

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