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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
Thu Jan 01 2026
Journal Name
Journal Of The Iranian Chemical Society
Synthesis, characterization and evaluating their activity as antioxidants and anticancer of new metal ion complexes with new Azo dye
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Publication Date
Wed Dec 22 2021
Journal Name
Antibiotics
Classic vs. Novel Antibacterial Approaches for Eradicating Dental Biofilm as Adjunct to Periodontal Debridement: An Evidence-Based Overview
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Periodontitis is a multifactorial chronic inflammatory disease that affects tooth-supporting soft/hard tissues of the dentition. The dental plaque biofilm is considered as a primary etiological factor in susceptible patients; however, other factors contribute to progression, such as diabetes and smoking. Current management utilizes mechanical biofilm removal as the gold standard of treatment. Antibacterial agents might be indicated in certain conditions as an adjunct to this mechanical approach. However, in view of the growing concern about bacterial resistance, alternative approaches have been investigated. Currently, a range of antimicrobial agents and protocols have been used in clinical management, but these remain largely non-v

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Publication Date
Fri Dec 20 2024
Journal Name
Journal Of Diabetes & Metabolic Disorders
Clinical relevance of midkine as a biomarker predicting atherosclerotic risk factors in individuals with type-2 diabetes mellitus: a cross-sectional study
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Publication Date
Wed Apr 12 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis and Characterization New Schiff Bases, Pyrazole and Pyrazoline Compounds Derived From Acid Hydrazide Containing Isoxazoline Ring
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The work involves synthesis of new Schiff bases ([V] a, b and [VI] a, b), pyrazoles [VII] a, b and pyrazolines [VIII] a, b derivatives containing isoxazoline unit starting with chalcones. 4-bromoacetophenone was reacted with 4-hydroxybenzaldehyde or 4-hydroxyacetophenone was reacted with 4-bromobenzaldehyde in basic medium to give chalcone by Claisen-Schemidt reaction. The chalcons [I] a, b was reacted with hydroxylamine hydrochloride to form isoxazolines [II] a, b. which were reacted with ethyl chloro acetate in basic medium to get ester compounds [III] a, b. The condensation new ester [III] a, b with hydrazine hydrate80% yieldedacid hydrazide [IV] a, b. The later compound refluxing with 4-substituted benzaldehyde in dry benzene to give Sc

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Publication Date
Thu Apr 04 2024
Journal Name
Journal Of Electrical Systems
AI-Driven Prediction of Average Per Capita GDP: Exploring Linear and Nonlinear Statistical Techniques
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Average per capita GDP income is an important economic indicator. Economists use this term to determine the amount of progress or decline in the country's economy. It is also used to determine the order of countries and compare them with each other. Average per capita GDP income was first studied using the Time Series (Box Jenkins method), and the second is linear and non-linear regression; these methods are the most important and most commonly used statistical methods for forecasting because they are flexible and accurate in practice. The comparison is made to determine the best method between the two methods mentioned above using specific statistical criteria. The research found that the best approach is to build a model for predi

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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
An Observation and Analysis the role of Convolutional Neural Network towards Lung Cancer Prediction
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Lung cancer is one of the most serious and prevalent diseases, causing many deaths each year. Though CT scan images are mostly used in the diagnosis of cancer, the assessment of scans is an error-prone and time-consuming task. Machine learning and AI-based models can identify and classify types of lung cancer quite accurately, which helps in the early-stage detection of lung cancer that can increase the survival rate. In this paper, Convolutional Neural Network is used to classify Adenocarcinoma, squamous cell carcinoma and normal case CT scan images from the Chest CT Scan Images Dataset using different combinations of hidden layers and parameters in CNN models. The proposed model was trained on 1000 CT Scan Images of cancerous and non-c

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Publication Date
Mon Sep 30 2024
Journal Name
South Eastern European Journal Of Public Health
Antimicrobial Efficacy of a Novel Herbal Endodontic Irrigant Against Enterococcus Faecalis in Root Canals of Permanent Teeth: An in Vitro Study
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Background: A successful endodontic treatment is aimed at the sterilization of the entire pulp space. The use of extracts from Rhamnus prinoides as a novel irrigating material for root canal has not been studied . Hence, the antimicrobial efficacy of the alcoholic extract of Rhamnus prinoides as an irrigation material against E. faecalis was evaluated in comparison with the 2.5% sodium hypochlorite (NaOCL) solution used for root canals of permanent teeth. Methods: A total of 30 single-rooted human permanent teeth were thoroughly cleaned, shaped, and disinfected. Then, each tooth was subjected to a two-week infection with Enterococcus faecalis at 37 °C . Afterward, the samples were divided into three groups (10 teeth per group): 0.9

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Publication Date
Sun Jan 30 2022
Journal Name
Iraqi Journal Of Science
Haematological and Demographic Study in Children Infected with Enterobiasis in Al Diwaniyah Province, Iraq
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     Enterobius vermicularis infection is considered as one of the important causes of anaemia and malnutrition among children. This topic has recently received an increased amount of attention.  The objective of this study is to evaluate the demographical, anthropometrical, nutritional, and  haematological status of E. vermicularis infection among children. This study was conducted in Al Diwaniyah province, south of Iraq, for the period of October 2020 to the end of January 2021. The study included 122 children from both genders (males, n= 61, and females, n=61) and their ages ranged between 1 and 14 years. Nutritional status, body mass index (BMI), BMI percentile, and weight- for- age Z score were evaluated for some particip

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Publication Date
Fri Sep 15 2023
Journal Name
Bionatura
A comparison of VCAM-1 and ICAM-1 as atherosclerosis risk factors in patients with systemic lupus erythematosus from Iraq
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All major organs may be impacted by the connective disease systemic lupus erythematosus, a separate risk factor for coronary artery disease (CAD). Adhesion molecules like intercellular adhesion molecules (ICAM) and vascular cell adhesion molecules (VCAM) can detect endothelial damage and dysfunction, which appear to play a crucial role. This study investigated whether people with SLE had elevated subclinical and clinical atherosclerosis risk factors. Traditional CAD risk factors such as smoking, hypertension, and hyperlipidemia cannot entirely explain this elevation. It is thought that immunological dysfunction also increases CAD risk in SLE patients. The study aimed to assess early endothelial changes in SLE Iraqi female patients w

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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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