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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
Wed Nov 30 2022
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of Ni2O3 as a Phase of Nickel Oxide Nanomaterial
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    Ni2O3 nanomaterial, a phase of nickel oxide, is synthesized by a simple chemical process. The pure raw materials used in the present process were nickel chloride hexahydrate NiCl2.6H2O and potassium hydroxide KOH by utilizing temperature at 250 oC for 2 hour.  The structural, morphological and optical properties of the synthesized specimens of Ni2O3 were investigated employing diverse techniques such as XRD, AFM, SEM and UV-Vis, respectively. The XRD technique confirms the presence of Ni2O3 nanomaterial with crystal size of 57.083 nm which indexing to the (2θ) of 31.82; this results revealed the Ni2O3 was a phase of nickel oxide with Nano structure. The synthesized Ni2O3 will be useful in manufacturng electrodes materials f

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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
The manifestations of the other in graphic design: سحر علي سرحان
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The issue of the other in the graphic design and specifically the advertising constitutes a cognitive study of the structure of the intellectual expansion in the cognitive and intellectual creative systems because of the implicit and declared embodiment it provides within the mechanisms of reading in the advertising design that appeared according to the other and through the embodiment of the textualism, the difference and the binary opposites is nothing but a reaction to the design thought and what constitutes of the manifestations of the other in advertising design. Based on the above, we review this study (Manifestations of the Other in Graphic Design) to clarify the topic through four chapters. The first chapter included the research

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Publication Date
Wed Feb 01 2023
Journal Name
Journal Of Safety Research
Analysis of prevention through design studies in construction: A subject review
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Publication Date
Sun Jan 01 2017
Journal Name
Lecture Notes In Computer Science
The Art of Using Cross-Layer Design in Cognitive Radio Networks
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Publication Date
Mon Jan 02 2017
Journal Name
Al-academy
The Pluralism In The Interior Spaces Design Of The Baghdadi House
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Since his first existence on earth, human had formed a connecting link for a regressive, kinetic and developed relationship that comes from a semi-complicated interaction between natural environment and constructed environment, and this resulted in the survival of human and his existence continuance. Constructed environment enabled human to survive the natural environment inconstancies and enemies as predators, also it helped him to feel safe, comfortable and to practice his everyday life activities...etc. This alternative interaction resulted in creating a civilized legacy for a group of landmarks that tell about the development of this relationship by elemental output that reached us either by documents and manuscripts or as an existed

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Publication Date
Mon Sep 03 2018
Journal Name
Al-academy
INNOVATIVE THINKING & FORMAL SYNTHESIS IN THE DESIGN OF MODERN WOMEN'S FABRICS
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A study worthy of study and objective analysis of the relationship of formal synthesis and innovative effectiveness in the design of modern women's fabrics, which deals with the first chapter the problem of research based on the following questions: (What role of innovative thinking in the formal synthesis of women's clothing designs Modern)

   The research objectives included the following:

1 - defines the concept of innovative thinking and its effectiveness in design

2 - Reveal the role of innovative thinking in the formal synthesis of the designs of modern women's fabrics

   The theoretical framework which included the following parts:.

1 - Innovative thinkin

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Publication Date
Wed Jan 21 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of Propolis from Kurdistan region as a new resinous sealer in root canal obturation-part I biocompatibility study
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Background: Many materials were proposed as root canal obturating materials but the biocompatibility issue remains to be a critical one. Propolis has been used as a therapeutic agent since the time of Hippocrates. It is known that propolis exhibits some pharmacological activities, such as antibacterial, antiviral, antifungal and anti inflammatory activity. Materials and methods: Eighteen albino rats were used in the study and divided randomly into three groups of 6 animals for each group. Each group was scheduled to be sacrificed at different time periods, which were three days, one week and three weeks. Propolis and ZOE sealer implants of 4mm in diameter and 0.5 gm in weight were implanted in the dorsal side of the rats. At the end of the

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Publication Date
Sun Sep 15 2024
Journal Name
Journal Of Baghdad College Of Dentistry
The reliability of insertion torque as an indicator for primary stability in immediate dental implant: A prospective clinical study
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Background: The primary stability of the dental implant is a crucial factor determining the ability to initiate temporary implant-supported prosthesis and for subsequent successful osseointegration, especially in the maxillary non-molar sites. This study assessed the reliability of the insertion torque of dental implants by relating it to the implant stability quotient values measured by the Osstell device. Material and methods: This study included healthy, non-smoker patients with no history of diabetes or other metabolic, or debilitating diseases that may affect bone healing, having non-restorable fractured teeth and retained roots in the maxillary non-molar sites. Primary dental implant stability was evaluated using a torque ratc

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Adsorption Studies of Cobalt (II) Complex By Bentonite clay surface
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This paper is summarized with one of the applications of adsorption behavior; A UV-Vis method has been applied to survey the isotherm of adsorption. Results for experimental showed the applicability of Langmuir equation. The effect of temperature on the adsorption of cobalt (II) Complex by bentonite surface was studied. The results shown that the amount of adsorption was formed to increase, such as the temperature increase (Endothermic process). Cobalt (II) Complex has adsorption studies by bentonite surface at different pH values (1.6-10); these studies displayed an increase in adsorption with increasing pH. ∆G, ∆H, and ∆S thermodynamic functions of the cobalt (II) Complex for their adsorption have been calculated

Publication Date
Mon May 31 2021
Journal Name
Journal Of Physics: Conference Series
Adsorption Studies of Cobalt (II) Complex By Bentonite clay surface
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This paper is summarized with one of the applications of adsorption behavior; A UV-Vis method has been applied to survey the isotherm of adsorption. Results for experimental showed the applicability of Langmuir equation. The effect of temperature on the adsorption of cobalt (II) Complex by bentonite surface was studied. The results shown that the amount of adsorption was formed to increase, such as the temperature increase (Endothermic process). Cobalt (II) Complex has adsorption studies by bentonite surface at different pH values (1.6-10); these studies displayed an increase in adsorption with increasing pH. ΔG, ΔH, and ΔS thermodynamic functions of the cobalt (II) Complex for their adsorption have been calculated.

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