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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 Aug 01 2016
Journal Name
Journal Of Engineering
Prediction of Monthly Fluoride Content in Tigris River using SARIMA Model in R Software
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The need to create the optimal water quality management process has motivated researchers to pursue prediction modeling development. One of the widely important forecasting models is the sessional autoregressive integrated moving average (SARIMA) model. In the present study, a SARIMA model was developed in R software to fit a time series data of monthly fluoride content collected from six stations on Tigris River for the period from 2004 to 2014. The adequate SARIMA model that has the least Akaike's information criterion (AIC) and mean squared error (MSE) was found to be SARIMA (2, 0, 0) (0,1,1). The model parameters were identified and diagnosed to derive the forecasting equations at each selected location. The correlat

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Publication Date
Mon Dec 13 2021
Journal Name
International Journal Of Reproductive Biomedicine (ijrm)
Differences in perinatal outcomes in teenage mothers with their first and third pregnancies and predictors of adverse neonatal events: A cross-sectional study
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Background: Repeated teenage pregnancy is a major burden on the healthcare system worldwide. Objective: We aimed to compare teenagers with their first and third pregnancies and to evaluate the likelihood of neonatal complications. Materials and Methods: This cross-sectional study was performed on female teenagers (aged ≤ 19 yr) with singleton pregnancies. The subjects (n = 298) were screened over 12 months. Ninety-six women were excluded, based on the exclusion criteria. The remaining subjects (n = 202) were divided into two groups: teenagers with first pregnancy (n = 96) and teenagers with third pregnancy (n = 47). The subjects were observed throughout pregnancy and delivery. The final sample size of the first and thi

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Publication Date
Wed Jan 10 2024
Journal Name
Nanotechnology
Improving the targeted delivery of curcumin to esophageal cancer cells via a novel formulation of biodegradable lecithin/chitosan nanoparticles with downregulated miR-20a and miR-21 expression
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Abstract<p>Nanoencapsulation, employing safe materials, holds substantial promise for enhancing bioactive compounds’ delivery, stability, and bioactivity. In this study, we present an innovative and safe methodology for augmenting the incorporation of the anticancer agent, curcumin, thereby inducing apoptosis by downregulating miR20a and miR21 expression. Our established methodology introduces three pivotal elements that, to our knowledge, have not undergone formal validation: (1) Novel formulation: We introduce a unique formula for curcumin incorporation. (2) Biocompatibility and biodegradability: our formulation exclusively consists of biocompatible and biodegradable constituents, ensuring t</p> ... Show More
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Publication Date
Mon Jan 01 2024
Journal Name
مجلة ميسان للدراسات الأكاديمية
Adhesion Of 3D Printed Acrylic Resin With Silicone Soft Liner After Sandblast Surface Treatment:, A Review Of Literature
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Publication Date
Tue Jun 13 2023
Journal Name
International Journal Of Engineering Business Management
The role of environmental management accounting information in the design process of environmental and sustainable products
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The aim of this study is to investigate the effect of environmental management accounting information (EMAI) on the design process of environmental and sustainable products of Iraqi industrial companies. This process has five different sub-processes: research process, analysis process, conceptual design process, detailed design process and design production process. The study uses the quantitative approach as the questionnaire was designed and distributed to 87 quality managers, production managers, design managers and financial managers. The MANOVA analysis shows that EMAI has a positive and significant effect on three of these processes, namely research process, analysis process and detailed design process, while EMAI has an insi

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Publication Date
Sun Dec 01 2024
Journal Name
Apa For Conference
Descriptive Correlational Study: Strategic Thinking with Coursera Platform for Educators and Students’ Achievement in Mathematics
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Publication Date
Mon Dec 29 2025
Journal Name
Iraqi Journal Of Biotechnology
STUDY ON TOTAL PEROXIDASE ENZYMES ACTIVITIES AND SOME TRACE ELEMENTS IN PATIENTS WITH BREAST TUMORS
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Publication Date
Mon Dec 31 2018
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Dyslipidemia and CA15-3 serum level in Iraqi Women with Breast Tumor: A Comparative Study
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Publication Date
Tue Oct 14 2025
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Illness Perceptions and Response to Treatment with Romiplostim in Iraqi Patients with Refractory Immune Thrombocytopenia Purpura: A Cross-Sectional Study
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Background: Immune thrombocytopenia is an immune-related disorder that causes an impairment in platelet production and stimulates platelet destruction, causing variable bleeding symptoms. Objective: This study focuses on refractory immune thrombocytopenic purpura patients on romiplostim treatment and their level of illness perception related to treatment response. Method: A cross-sectional study was conducted from May 1st, 2025, to August 1st, 2025. Brief Illness Perception Questionnaires were administered to 84 patients with ITP to collect the data. The study took place at the Hematology and Bone Marrow Transplant Center, Medical City, Baghdad, Iraq. Results: The romiplostim response rate is 21 (25.0%), while the partial response rate is 4

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Publication Date
Fri Dec 20 2024
Journal Name
Iraqi Journal Of Pharmaceutical Sciences
Genetic Polymorphisms at TNF-Alpha Receptors Associated some Autoimmune Diseases and Response of Anti-TNF Biologics: Review
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Some genetic factors are not only involved in some autoimmune diseases but also interfere with their treatment, Such as Crohn's disease (CD), Rheumatoid Arthritis (RA), ankylosing spondylitis (AS), and psoriasis (PS). Tumor Necrosis Factor (TNF) is a most important pro-inflammatory cytokine, which has been recognized as a main factor that participates in the pathogenesis and development of autoimmune disorders. Therefore, TNF could be a prospective target for treating these disorders, and many anti-TNF were developed to treat these disorders. Although the high efficacy of many anti-TNF biologic medications, the Patients' clinical responses to the autoimmune treatment showed significant heterogeneity. Two types of TNF receptor (TNFR); 1 an

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