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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 Jun 01 2022
Journal Name
Journal Of The College Of Languages (jcl)
A comparative study of the pivotal characters in the novel "Al-Shahz" and the script "Hamoon": بررسی تطبیقی شخصیت¬های محوری در رمان «الشحّاذ» و فیلم‌نامۀ «هامون»
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The novel is the revelation of the attitudes of every age. And the writers do not know the winner of their stroke to express these events، The research has been working on a descriptive-analytical approach based on the American Comparative School، Al-Shahez's novel explores the work of the nobly and the film by Hamoun by Dariush Mehrjui By relying on the main characters of these two narratives, they depict a picture of Egypt and Iran From the symbolic lines of these works. In fact, the authors of this research have tried to initiate the introduction and analysis of these two works In fact, the authors of this research have tried to initiate the introduction and analysis of these two works.

 The results of the research show that

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Publication Date
Mon May 02 2022
Journal Name
International Journal Of Research In Social Sciences & Humanities An International Open-access Peer Reviewed Referred Journal
Identity Construction and Social Structures in Sia Figiel’s Novel Where We Once Belonged
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This article focuses on identity construction and social structures within the Sāmoan community as represented in Sia Figiel’s novel Where We Once Belonged. I argue that however the post/colonial Sāmoan identity is hybridized, the essence of the individual is still connected to Fa’a Sāmoa-the Sāmoan traditions and ways. However rapid are the colonial vicissitudes, the Sāmoan literature and lifestyle are developed to be a resistance platform. This resistance platform is dedicated not only to expose the colonial impact but also to assist the social and political reconstruction of post/colonial Samoa. To this end, this article studies identity construction, and the challenges that women face within Sāmoan social structures.

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Publication Date
Wed Feb 01 2023
Journal Name
Chemical Data Collections
Removal of diclofenac from aqueous solution on apricot seeds activated carbon synthesized by pyro carbonic acid microwave
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Pharmaceuticals have been widely remaining contaminants in wastewater, and diclofenac is the most common pharmaceutical pollutant. Therefore, the removal of diclofenac from aqueous solutions using activated carbon produced by pyrocarbonic acid and microwaves was investigated in this research. Apricot seed powder and pyrophosphoric acid (45 wt%) were selected as raw material and activator respectively, and microwave irradiation technique was used to prepare the activated carbon. The raw material was impregnated in pyrophosphoric acid at 80◦C with an impregnation ratio of 1: 3 (apricot seeds to phosphoric acid), the impregnation time was 4 h, whereas the power of the microwave was 700 watts with a radiation time of 20 min. A series o

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Publication Date
Thu Jun 01 2023
Journal Name
Materials Chemistry And Physics
In-vitro antibacterial, cytotoxicity, and anti-prostate cancer effects of gold nanoparticles synthesized using extract of desert truffles (Tirmania nivea)
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Herein, a cost-effective bio approach using extract derived from desert truffles (Tirmania nivea) is utilized to synthesize gold nanoparticles (AuNPs). AuNPs were thoroughly investigated using UV–vis, XRD, SEM, and TEM analyses. It was shown that nanoparticles had an fcc structure with a smooth spherical surface, an average diameter of 9.44 ± 0.26 nm, and an SPR band observed at 548 nm. Investigations were conducted on AuNPs' antibacterial and anti-cancer properties of prostate cancer cells. The findings suggest that AuNPs showed better antibacterial effects against S. aureus compared to E. coli, P. aeruginosa, and K. pneumoniae. AuNPs’ combination with antibiotics demonstrated a synergistic effect with significant antibacterial activi

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Publication Date
Thu Sep 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Determination of Surface Roughness and Accuracy of Alginate Impression Material Disinfected by Immersion
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Background: This study was conducted to evaluate the surface roughness and dimensional accuracy of commercially obtainable alginate impression material in terms of imbibition after immersion in two different media. Materials and method: Two disinfecting agents, ethanol 70% and povidone-iodine 4%, were used to access the dimensional accuracy and surface roughness of alginate impression material. Weights of specimen discs of alginate impressions were measured before and immediately after immersion to gain a measure of imbibition. For surface roughness, disinfected specimens rectangle was examined before and after disinfection. Results: Minimal changes in weight were observed after disinfection, but a statistically non-significant differenc

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Publication Date
Thu May 15 2025
Journal Name
Journal Of Animal Health And Production
Functional and Histological Study of Liver in Adult Rats Treated with Different Doses of Melatonin
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his study aimed to evaluate the effects of different doses of melatonin on liver function in adult rats. Eighteen Wistar adult albino rats (Rattus norvegicus), approximately 13–16 weeks old and weighing 230 ± 10 g, were randomly divided into three groups (n=6 per group) and treated orally for 30 days as follows: Group A1 received 10 mg/kg body weight (B.W) of melatonin; Group A2 received 20 mg/kg B.W of melatonin; and the control group (Group A) received distilled water. At the end of the treatment period, blood samples were collected via cardiac puncture, and serum was separated for biochemical analysis. Parameters assessed included oxidative stress markers (malondialdehyde (MDA), reduced glutathione (GSH)) and liver enzymes (aspa

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Publication Date
Wed Jul 02 2008
Journal Name
Iraqi Journal Of Science
Petrology, geochemistry and tectonic environment of the Shalair Metamorphhic Rock Group and Kater Rash Volcanic Group, Shalair Valley area, Northeastern Iraq
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Publication Date
Sun Dec 30 2012
Journal Name
Al-kindy College Medical Journal
Effect of car painting vapours on pulmonary and liver function of Automobile painting worker within Baghdad governorate area
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Background: Automobile spray painting is considered an occupation with a high risk of respiratory impairment and asthma. Exposure to organic solvents used for spraying might be of high risk for development of dysfunction in other organs.
Objective: The study was designed to evaluate the pulmonary and hepatic toxicity due to exposure of automobile painters to organic solvents in work places within the Baghdad governorate area.
Methods: Thirty cross sectional selected male workers employed in automobile body paint shops in two industrial areas within Baghdad city (Al-Sheikh Omar and Al-Rasheed camp regions) were recruited to the study during the period from March to May 2012. Thirty non-exposed students and employees in the college o

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Publication Date
Tue Aug 01 2017
Journal Name
Journal Of Engineering
Rigid trunk sewer deterioration prediction models using multiple discriminant and neural network models in Baghdad city, Iraq
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The deterioration of buried sewers during their lifetime can be affected by several factors leading to bad performance and can damage the infrastructure similar to other engineering structures. The Hydraulic deterioration of the buried sewers caused by sewer blockages while the structural deterioration caused by sewer collapses due to sewer specifications and the surrounding soil characteristics and the groundwater level. The main objective of this research is to develop deterioration models, which are used to predict changes in sewer condition that can provide assessment tools for determining the serviceability of sewer networks in Baghdad city. Two deterioration models were developed and tested using statistical software SPSS, the

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Engineering Science And Technology (jestec)
Water Quality Assessment And Total Dissolved Solids Prediction For Tigris River In Baghdad City Using Mathematical Models
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Total dissolved solids are at the top of the parameters list of water quality that requires investigations for planning and management, especially for irrigation and drinking purposes. If the quality of water is sufficiently predictable, then appropriate management is possible. In the current study, Multiple Linear Regression (MLR) and Artificial Neural Network (ANN) models were used as indicators of water quality and for the prediction of Total Dissolved Solids (TDS) along the Tigris River, in Baghdad city. To build these models five water parameters were selected from the intakes of four water treatment plants on the Tigris River, for the period between 2013 and 2017. The selected water parameters were Total Dissolved Solids (TDS

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