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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
Tue Aug 06 2024
Journal Name
Journal Of Thermal Analysis And Calorimetry
Al2O3–Cu hybrid nanofluid flow and heat transfer characteristics in the duct with various triangular rib configurations
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Publication Date
Tue Aug 03 2021
Journal Name
Journal Of Global Trends In Pharmaceutical Sciences
A REVIEW: CEFPODOXIME PROXETIL (DOXEF. PROXETIL) DISCOVERY, PREPARATION, APPLICATIONS AND COMPARISON WITH CEFPODOXIME- CLAVULANIC ACID IN ACTIVITY
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Publication Date
Fri Dec 01 2023
Journal Name
Endocrine Practice
Abstract #1597564: Insulin Autoimmune Syndrome in an Iraqi Patient With Myasthenia Gravis and Unexplained Hypoglycemia: Rare Coexistence
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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
The Student's Relationship with Teacher and His Relation to the Student's Behavior in the Intermediate Stage Students
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The goal of this study is to investigate the relationship between the student and the teacher and the student's behavior for a subject of the student in the intermediate stage, the sample contained (568) student, (266) male and (302) female.
The scale of student – teacher relationship was built according to a questionnaire pointed to a sample of the students, adding to that reviewing a number of previous scales and studies which was about the same topic, and in the same way a measure of student behavior was constructed.
Results showed that there was significant relation between the student's teacher relationship and student behavior, and the level of student- teacher relationship is higher than the average of the population that

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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Materials Science: Materials In Electronics
Influence of cobalt doping on structural and optical properties of copper oxide expected as an inorganic hole transport layer for perovskite solar cell
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Publication Date
Thu Mar 14 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Impact of MDR-1 Gene Polymorphism (rs1128503) on Response to Imatinib or Nilotinib in Iraqi Patients with Chronic Myeloid Leukemia: An Observational Study
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Background: There is a significant molecular response to imatinib given at standard doses in individuals with chronic myeloid leukemia (CML) whose ABCB1 polymorphisms are present. Objective: To investigate the impact of the polymorphism in the ABCB1 gene rs1128503 on the effectiveness of nilotinib or imatinib therapy. Methods: From May 2022 until the end of January 2023, the current study was carried out in a single research institution, the National Center of Hematology, Baghdad Teaching Hospital at Medical City, Iraq. 76 people with chronic phase myeloid leukemia (CML-CP), who had previously received a diagnosis using the European Leukemia Net (ELN) criteria, enrolled in the trial. The PCR product was delivered to Macrogen Corpora

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
Comparison between RSA and CAST-128 with Adaptive Key for Video Frames Encryption with Highest Average Entropy
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Encryption of data is translating data to another shape or symbol which enables people only with an access to the secret key or a password that can read it. The data which are encrypted are generally referred to as cipher text, while data which are unencrypted are known plain text. Entropy can be used as a measure which gives the number of bits that are needed for coding the data of an image. As the values of pixel within an image are dispensed through further gray-levels, the entropy increases. The aim of this research is to compare between CAST-128 with proposed adaptive key and RSA encryption methods for video frames to determine the more accurate method with highest entropy. The first method is achieved by applying the "CAST-128" and

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Publication Date
Mon Nov 05 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Effect of Mechanical Surface Treatment on the Tensile Bond Strength of Repaired Acrylic Denture Base Resin Cured by Two Different Techniques
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Objective: To evaluate and compare the effect of mechanical surface treatment (groove, aluminum oxide particles)
with 45 degree bevel type of joint on tensile bond strength of acrylic specimens repaired by two curing methods
(microwave and water both).
Methodology: Eighty specimens (80) were prepared from pink heat cure acrylic resin. They were divided into two
main groups (40 specimen repaired by microwave energy and 40 specimens repaired by water bath method).Each
group can be divided into four subgroups of ten according to the surface treatment. The control group A was left
intact, group B received no surface treatment, group C and D received surface treatment by (groove, 50 m aluminum
oxide particles). Specimens

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Publication Date
Sat Jul 03 2021
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Comparison between VG-levy and Kernel function estimation with application
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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
Qin Seal Script Character Recognition with Fuzzy and Incomplete Information
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The dependable and efficient identification of Qin seal script characters is pivotal in the discovery, preservation, and inheritance of the distinctive cultural values embodied by these artifacts. This paper uses image histograms of oriented gradients (HOG) features and an SVM model to discuss a character recognition model for identifying partial and blurred Qin seal script characters. The model achieves accurate recognition on a small, imbalanced dataset. Firstly, a dataset of Qin seal script image samples is established, and Gaussian filtering is employed to remove image noise. Subsequently, the gamma transformation algorithm adjusts the image brightness and enhances the contrast between font structures and image backgrounds. After a s

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