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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
Sun Oct 01 2017
Journal Name
Journal Of Engineering
Experimental Evaluation of the Strut-and-Tie Model Applied to Deep Beam with Near-Load Openings
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It is commonly known that Euler-Bernoulli’s thin beam theorem is not applicable whenever a nonlinear distribution of strain/stress occurs, such as in deep beams, or the stress distribution is discontinuous. In order to design the members experiencing such distorted stress regions, the Strut-and-Tie Model (STM) could be utilized. In this paper, experimental investigation of STM technique for three identical small-scale deep beams was conducted. The beams were simply supported and loaded statically with a concentrated load at the mid span of the beams. These deep beams had two symmetrical openings near the application point of loading. Both the deep beam, where the stress distribution cannot be assumed linear, and the ex

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Publication Date
Wed Jun 13 2012
Journal Name
Journal Of Kerbala University
Thermo physical behaviour of binary and ternary systems for cyclohexanol with some Ketones at three temperature
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Publication Date
Fri Dec 01 2023
Journal Name
Russian Journal Of General Chemistry
Preparation, Characterization, and Biological Activity of Mixed Schiff Base Ligand Complexes with Amino Acid L-Proline
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Publication Date
Mon Sep 10 2018
Journal Name
Iraqi Journal Of Physics
Thermal conductivity and diffusion coefficient of polymer blend 80%EP/20%UPE reinforced with sand particles
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New polymer blend with enhanced properties was prepared from (80 %) epoxy resin (Ep), (20%) unsaturated polyester resin (UPE) as a matrix material. The as-obtained polymer blend was further reinforced by adding Sand particles of particle size (53 μm) with various weight fraction (5, 10, 15, 20 %). Thermal conductivity and sorption measurements are performed in order to determine diffusion coefficient in different chemical solutions (NaOH, HCl) with concentration (0.3N) after immersion for specific period of time (30 days). The obtained results demonstrate that the addition of sand powder to (80%EP/20%UPE) blend leads to an increase of thermal conductivity, with an optimum/minimum diffusion coefficient in (HCl)/(NaOH), respectively.

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Al-nahrain University Science
Synthesis, Spectroscopic and Biological Studies of Some Metal Complexes with 2,2-Diamino–N–Phenyl Hydrazo Benzene
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Publication Date
Mon Mar 13 2017
Journal Name
Journal Of Baghdad College Of Dentistry
Salivary Free Testosterone and Gingival Health Condition among a Group of Women with Polycystic Ovary Syndrome
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ABSTRACT Background: Polycystic ovary syndrome (PCOS) is one of the most common endocrine disorders affecting women in their reproductive age.It is characterized by anovulation or oligo-ovulation and hyperandrogensim.Androgen excess is the central defect in polycystic ovary syndrome. It is a complex disorder affects general health in addition to oral health.This study aimed to assess the gingival health status among a group of women with polycystic ovary syndrome as well as to estimate the levels of salivaryfree testosterone in unstimulated saliva in relation to gingival health condition. Materials and methods: Sixty two women with an age range 20-25 years old and with a body mass index range18.5-24.9 (normal weight) were included in this s

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Publication Date
Fri Dec 01 2023
Journal Name
Russian Journal Of General Chemistry
Preparation, Characterization, and Biological Activity of Mixed Schiff Base Ligand Complexes with Amino Acid L-Proline
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Publication Date
Thu Mar 28 2024
Journal Name
Nigerian Journal Of Parasitology
Evaluation of hormones and other biochemical parameters among chronic liver disease patients infected with Toxoplasma gondii
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This study was conducted in Baghdad, Iraq from December 2021 to May 2022. The goal was to determine the effect of Toxoplasma gondii on liver function by examining the relationship between Toxoplasma infection and hormones. One hundred and twenty male patients with Chronic liver disease (CLD) (age:14-75 years) and 120 control males (age: 24-70 years) participated in this study. Serum samples were taken from all individuals and were then analysed for anti-Toxoplasma antibodies. Hormonal tests were conducted for all participants which included (Cortisol, testosterone, prolactin, insulin, and thyroid-stimulating hormone TSH). Biochemical tests included (Prothrombin time PT, international normalized ratio INR and albumin); liver enzymes

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Publication Date
Fri Nov 03 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synergistic Effects of 2-Deoxy-D-Glucose and Cinnamic Acid with Erlotinib on NSCLC Cell Line
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Background: In spite of all efforts, Non-small cell lung cancer (NSCLC) is a fatal solid tumor with a poor prognosis as of its high metastasis and resistance to present treatments. Tyrosine kinase inhibitors (TKI) such as erlotinib are efficient in treating NSCLC but the emergence of chemoresistance and adverse effects substantially limits their single use. Objective: in this study, the combination treatments of either 2-deoxy-D-glucose (2DG) or cinnamic acid (CINN) with erlotinib (ERL) were tested for their possible synergistic effect on the proliferation and migration capacity of NSCLC cells. Methods: In this study, NSCLC model cell line A549 was used to investigate the effects of single compounds and their combination on cell gro

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Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Theoretical investigation of charge transfer at N3 sensitized molecule dye contact with TiO2 and ZnO semiconductor
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(3) (PDF) Theoretical investigation of charge transfer at N3 sensitized molecule dye contact with TiO2 and ZnO semiconductor. Available from: https://www.researchgate.net/publication/362773606_Theoretical_investigation_of_charge_transfer_at_N3_sensitized_molecule_dye_contact_with_TiO2_and_ZnO_semiconductor [accessed May 01 2023].

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