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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 19 2023
Journal Name
Journal Of Engineering
Study of Some Mechanical Properties for a Polymer Material Reinforcement with Chip or Powder Copper
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In this paper, chip and powder copper are used as reinforcing phase in polyester matrix to form composites. Mechanical properties such as flexural strength and impact test of polymer reinforcement copper (powder and chip) were done, the maximum flexural strength for the polymer reinforcement with copper (powder and chip) are (85.13 Mpa) and (50.08 Mpa) respectively was obtained, while the maximum observation energy of the impact test for the polymer reinforcement with copper (powder and chip) are (0.85 J) and (0.4 J) respectively  

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Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Azo Dyes Derivatives Via Chalcone and Study Some of Their Biological Activity
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This work includes synthesis of new six membered heterocyclic rings with effective amino group using the reaction of benzylideneacetophenone (chalcone) (1) with thiourea or urea in alcoholic basic medium to form: 1,3-thiazen-2-amine (2), and 1,3-oxazin-2-amine (8) respectively. The diazotization reaction was carried out with sodium nitrite in presence of hydrochloric acid to form diazonium salts which suffered coupling reaction with naphthols and phenols in the presence of sodium hydroxide to form colored azo dyes (4-7, and 10-13). o-methylation reaction of compounds (7) and (10) yielded : 1,3-thiazin -2-yl-diazenyl (14), and 1,3-oxazin-2-yl-diazenyl (15) respectively.The new compounds were characterized using vario

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Spectral Study and Theoretical Treatment of Some Mixing Ligand Complexes of Quinaldic Acid and 1, 10-Phenathroline
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Metal complexes of Cu (II), Fe (III) and Mn (II) with Quinaldic acid (L1) and 1, 10-Phenathroline (L2) are synthesized and characterized by standaral physic- chemical procedures (element analysis, metal analysis, FTIR, Uv-Vis, magnetic moment and conductometeric measurements). On the base of these studies, mononuclear and six coordinated octahedral geometry and nonelectrolyte of these complexes have been proposed. The standard heat of formation (?Hºf) and binding energy (?Eb) for the free ligands and their complexes are calculated by using the PM3 method at 273K of Hyperchem.-8 program. The complexes are more stable than their ligands. Moreover, the electrostatic potential of free ligands are measured to investigate the reactive site of th

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Publication Date
Mon Jan 01 2024
Journal Name
Chemical Methodologies
Study of the biological activity and total antioxidant content of complexes derived from sulfonic acid and 4-hydroxybenzaldehyde
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The new liganed Schiff base named [(E)-3-hydroxy-4-((3,4,5- trimethoxybenzylidene)amino) naphthalene-1- sulfonic acid] was synthesized from 3,4,5-trimethoxybenzyldehyde and 1-amino-2-aphthol-4- sulfonic acid in equal molar ratio. A series of new metal complexes' of the common molecular formulation [M(L)2(H2O)2].H2O are synthesized and characterized by IR, UV–Vis spectra, mass spectra, atomic absorption, elemental analyses, chloride content, magnetic susceptibility and conductivity measurements as well as thermo gravimetric analysis (TGA, DSC). Consistent with results of the magnetic and spectral studies, the advised geometrical structures for all of the prepared complexes have been octahedral formula

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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Us-china Public Administration
Victims of Terrorism between Compensation and Loss of Rights: A Comparative Study between Iraqi Law and French Law
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The problem of the damage caused by terrorist acts has raised many difficulties in many countries, including Iraq, which requires the existence of a law that sets out sufficient rules for compensating the victims of terrorist acts, in order to compensate them for the harm they have not suffered. It may be difficult or impossible for them to identify causing damage, and therefore unable to obtain compensation by applying the traditional rules of liability that require proof of fault and identify the culprit. The security funds come as an appropriate alternative that pays compensation in such cases for victims to reparation for the damage they suffered. Therefore, this problem remains one of the most problems that Iraq suffers from it, which

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Publication Date
Sun Jun 30 2013
Journal Name
Al-khwarizmi Engineering Journal
Thermodynamic and Kinetic Study of the Adsorption of Pb (II) from Aqueous Solution Using Bentonite and Activated Carbon
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The adsorption of Pb(II) ions onto bentonite and activated carbon was investigated. The effects of pH, initial adsorbent dosage, contact time and temperature were studied in batch experiments. The maximum adsorption capacities for bentonite and activated carbon were 0.0364 and 0.015 mg/mg, respectively. Thermodynamic parameters such as Gibbs free energy change, Enthalpy change and Entropy change have been calculated. These thermodynamic parameters indicated that the adsorption process was thermodynamically spontaneous under natural conditions and the adsorption was endothermic in nature. Experimental data were also tested in terms of adsorption kinetics, the results showed that the adsorption processes followed well pseudo second- order

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Publication Date
Sat Jun 30 2018
Journal Name
College Of Islamic Sciences
Letter of proof of physical hostility and physical harassment   Imam al-Qunawi (deceased: 1195 AH) Study and achieve
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After Hamdallah and his success on the realization of this manuscript (a message in the corporal proof and physical cramping of the deceased Imam Qunawi 1195 AH study and investigation: I will review some of the results reached in the realization of this manuscript:
1. Collect the majority of scholars and interpreters that the physical and spiritual remodeled and walnut interpretation of spiritual enemy has violated the consensus is the doctrine of the philosophers appellant is not accustomed to it.
2. What the manuscript said that the prophets peace be upon him who preceded our Prophet Muhammad peace be upon him as Moses peace be upon him that he did not mention the physical hostile and did not descend it in the Torah, as well as

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Publication Date
Tue Dec 09 2025
Journal Name
Journal Of Computer-aided Molecular Design
Synthesis, characterization and density functional theory of a novel dichloro(2-(1-anthracene-9-ylmethyl)-1H-1,2,3-triazole-5-yl) pyridine)Cu(II) and polymeric dichloro(2-(1-anthracene-9-ylmethyl)-1H-1,2,3 -triazole-5-yl)pyridine) Cd(II) complexes
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Publication Date
Tue Aug 13 2024
Journal Name
Brazilian Dental Science
Poly ether keton keton polymer deposition on laser surface structured commercial pure titanium using magnetron sputtering
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Objective: This study aimed to evaluate the effect of coating titanium (Ti) dental implant with polyether ketone ketone (PEKK) polymer using magnetron sputtering on osseointegration, trying to overcome some of the problems associated with Ti alloys. Material and Methods: Implants were prepared from grade (II) commercially pure titanium (CP Ti), then laser was used to induce roughness on the surface of Ti. PEKK was deposited on the surface of Ti implants by radiofrequency (RF) magnetron sputtering technique. The implants were divided in to three groups: without coating (Ls), with PEKK coating using argon (Ar) as sputtering gas (Ls-PEKK-Ar), and with PEKK coating using nitrogen (N) as sputtering gas (Ls-PEKK-N). All the implants were implante

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Publication Date
Mon Feb 06 2023
Journal Name
Journal Of Kufa-physics
No-Core optical fibers sensor for detecting hemoglobin concentration (HB) based on the Surface Plasmon resonance.
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In this work, a fiber-optic biomedical sensor was manufactured to detect hemoglobin percentages in the blood. SPR-based coreless optical fibers were developed and implemented using single and multiple optical fibers. It was also used to calculate refractive indices and concentrations of hemoglobin in blood samples. An optical fiber, with a thickness of 40 nanometers, was deposited on gold metal for the sensing area to increase the sensitivity of the sensor. The optical fiber used in this work has a diameter of 125μm, no core, and is made up of a pure silica glass rod and an acrylate coating. The length of the fiber was 4cm removed buffer and the splicing process was done. It is found in practice that when the sensitive refractive i

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