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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
Sat Oct 01 2022
Journal Name
Lark Journal
The role of metaphor in the embodiment of female images (In the novel by Ludmila Ulitskaya "Sincerely Yours Shurik" as model)
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The research deals with metaphors as being one of the primary means used by Lyudmila Ulitskaya when writing the novel " Sincerely Yours Shurik ", to form diverse and multifaceted collective female images of representatives of the classic psychological patterns presented in the work. This research reflects the results of the study related to the work of Lyudmila Yevkinevna Ulitskaya, an actress of modern Russian prose. The novel "The Sincerely to You Shorek" is one of Ludmila Ulitskaya's creations (the year of writing - 2003), which, like her other works, is distinguished by a unique presentation style, rich vocabulary, lexical and semantic diversity, and a special style of writing. writer. The main objective of the research is to look at th

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Publication Date
Sat May 01 2021
Journal Name
Https://www.researchgate.net/journal/journal-of-physics-conference-series-1742-6596
The management of water distribution network using GIS application case study: AL-Karada area
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Abstract<p>Clean water supply is one of the major factors contributing significantly to society’s socio-economic transformation by improving living standards, health, and increasing productivity. It is imperative to plan and construct appropriate water supply systems in modern society, which supply various segments of society with safe drinking water according to their requirements to ensure adequate and quality water supply. In the current study, here was an attempt to develop a model for geographic information systems to manage the assets of the water distribution networks in the Karrada region and to evaluate the network geometrically, and from the results of the engineering analysis of the</p> ... Show More
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Publication Date
Mon Sep 25 2023
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization, Biological Activity and Thermal Study of New Complexes [Ni II, Hg II and La III] from Mixed Ligands (Curcumin and Azo compounds type N2O2)
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The compound [L] was produced in the current study through the reaction of 4-aminoacetophenon with 4-methoxyaniline in the cold, concentrated HCl with 10% NaNO2. Curcumin, several transition metal complexes (Ni (II), La (III), and Hg (II)), and compound [L] were combined in EtOH to create new complexes. UV-vis spectroscopy, FTIR, AA, TGA-DSC, conductivity, chloride content, and elemental analysis (CHNS) were used to describe the structure of produced complexes. Biological activities against fungi, S. aureus (G+), Pseudomonas (G-), E. coli (G-), and Proteus (G-) were demonstrated using complexes. Depending on the outcomes of the aforementioned methods, octahedral formulas were given as the geometrical structures for each created comp

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Publication Date
Mon Mar 01 2010
Journal Name
Journal Of Kerbala University
Synthesis And Biological Activity Of Some New Compounds Containing 1,2,4-Triazole And Their Derivatives
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Condensation of 1,2- dibromo ethane with para hydroxy benzoic acid gave 1,2-Ethane-bis- 4-oxybenzoic [1]. This Compound was converted with the thionyl chloride to give 1,2-Ethane-bis- 4-oxybenzoyl chloride [2]. Reaction of compound [2] with thiosemicarbizades gave 1,2-Ethanebis[4-oxybenzoyl-thiosemicarbazide] [3] and opteined 1,2-Ethane-bis[3-mercapto-5-phenoxy- 1,2,4-triazole] [4] from treatment compound [3] with NaOH (4%) .The new compounds 1,2- Ethane-bis[3-(substituted thioacyl)-4-(substituted acyl)-5 phenoxy-1,2,4-triazole] [5a-d] and 1,2- Ethane-bis[3-(substituted alkylthio)-5 phenoxy-1,2,4-trizole] [5e-f] derived from compound [4] were synthesized and characterized by physical and spectral data. All the compounds [4], [5a-d] and [5e-

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Publication Date
Thu Aug 01 2013
Journal Name
Ibn Al- Haitham Journal For Pure And Applied Science
Synthesis and Characterization of Heterocyclic Compounds Derived From 4- Hydroxy and 4-Amino Acetophenone
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Two series of Schiff Bases [VI]n and thiazolidin-4-one derivatives[VII]n were synthesized by many steps starting from cyclization of 4- hydroxyacetophenon with thiourea in iodine to yield 1,3-thiazole compound which was reacted with pentoxy bromide in anhydrous potassium carbonate to converted compound[II] and this reacted with Phenol to yield azo compound[III]. The azo compound reacted with ethyl chloro acetate in basic medium to get a new easter compound[IV] which is converted to their acid hydrazid[V]. The later compound condensation with n-alkoxy benzaldehyde to give new Schiff bases[VI]n . Imine group undergoes addition cyclization with thioglycolic acid to get thiazolidinone compounds[VII]n .Also, two new series of Schiff Bases [XII]n

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Publication Date
Fri Feb 09 2001
Journal Name
Molecular Crystals And Liquid Crysta
Synthesis and characterization of symmetrical liquid crystalline compounds based on oxazole and thaizole rings
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Twelve compounds containing a sulphur- or oxygen-based heterocyclic core, 1,3- oxazole or 1,3-thiazole ring with hydroxy, methoxy and methyl terminal substituent, were synthesized and characterized. The molecular structures of these compounds were performed by elemental analysis and different spectroscopic tequniques. The liquid crystalline behaviors were studied by using hot-stage optical polarizing microscopy and differential scanning calorimetry. All compounds of 1,4- disubstituted benzene core with oxazole ring display liquid crystalline smectic A (SmA) mesophase. The compounds of 1,3- and 1,4-disubstituted benzene core with thiazole ring exhibit exclusively enantiotropic nematic liquid crystal phases.

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Publication Date
Sun Dec 10 2017
Journal Name
Al-academy
Form and function in the design of intellectual toys
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Playing is the only common language among children in every place and time, to the fact that what distinguishes the children is their quest to play and fun way innate, not acquired, which is expressed with the child really is one of the rights. And play a key entrance to the growth of the child mentally, intellectually and cognitively and not for the child emotionally and socially just. In the play the child begins to identify and classify objects and learn concepts and circulate among themselves on a linguistic basis. Activity here and play a major role in leading the linguistic development of the child in the composition has the communication skills.

The Games (especially intellectual ones) Whatever the cause of the development

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Publication Date
Mon Jan 28 2019
Journal Name
Journal Of The College Of Education For Women
Relation Ship and Effect Of Jet Stream in Anti-Ciyclone in Influencing The Climate Of Iraq
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This study aimed to statement jet stream and its impact in the anti-cyclone affecting the climate of Iraq. Through the use of simple correlation coefficient ( Pearson ) that there is a very strong relationship between high- Siberian and both of the jet stream especially during the winter or over the stations of North . Therefore we, observe the relationship be significant in most of the winter months , spring and autumn . Statistically significant , but are different between station and another station , while the study come to another Anti-ciyclon have a real ,significant and statistically relationship corrclation . But this relationship is less than which found in are much less it with the Siberian high , it depends on the type of stat

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Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
In vitro assessment of bracket adhesion post enamel conditioning with a novel etchant paste
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Background: 37% phosphoric acid (PA) is the traditional enamel etching technique prior to bracket ‎adhesion, yet it has been implicated in numerous enamel injuries. The purpose of the current study was to create a calcium phosphate (CaP) etching paste in a ‎‎simplified capsule ‎formula that can underpin clinically ‎adequate bracket bond strength ‎without jeopardizing the ‎integrity of enamel upon ‎the debracketing procedure. Materials and Methods: micro-sized hydroxyapatite (HA) powder was mixed with 40% PA solution to prepare ‎experimental acidic CaP paste. Sixty human premolars were ‎assigned into two groups of 30 each. ‎Enamel conditioning was accomplished using 37% PA-gel‎ for control group and CaP paste for e

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Publication Date
Sat Sep 01 2018
Journal Name
Iraqi Journal Of Science
Polymer optical fiber sensor side-pumped with polymer clad doped lasing compounds
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