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Structure-Based in Silico Insights of Sitagliptin Analogs against Dipeptidyl Peptidase-4
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Dipeptidyl peptidase-4 DPP-4 inhibition has remained one of the most established ways in treating type 2 diabetes mellitus. Therefore, the development of improved DPP-4 inhibiters is consideredan essential strategy in the design of antidiabetic drugs. In the present study, a structure-based virtual approach was considered to design and evaluate new sitagliptin analogues with improved binding stability and pharmacokinetic properties. A virtual library consisting of 15,034 different compounds was created and then screened using a hierarchical Glide docking protocol (HTVS, SP, and XP). Using integrated computational analyses, the top ranked compounds were further assessed. Based on ADMET predictions, MM-GBSA binding free energy calculations, the results revealed that out of all the screened compounds, only 28 candidates had better docking scores than sitagliptin and compounds 14 and 22 were the most promising screened analogues. Compared to other tested analogies, compound 14 showed stable binding profile,low MM-GBSA binding free energy,stable ionic interactions between the catalytic residues Glu205 and Glu206, stable hydrophobic interactions within the S1 pocket. In addition, based on ADME simulation, compound 14 presented acceptable drug-like properties which indicates good oral bioavailability and lower predicted CNS penetration compared to sitagliptin. Overall, further experimental validation and development is required to evaluate compound 14 which exhibitsan increased electrostatic complementarity, dynamically stable properties, and acceptable pharmacokinetic properties making it a promising candidate as a DPP-4 inhibitor.

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Investment portfolio risks of the insurance company and their impacts on profitability ratios: An applied research at the national insurance co. for the period 2004-2014
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The research is trying to identify the investment portfolio risks of the insurance company and their impact, on the Profitability ratios of the company, and whether the company's scientific methods followed in the measurement of these risks, and conducted research in the National Insurance Company. by relying on its annual budget as well as the annual reports, The search dealing with these data in theoretical and practical major premise to statistically significant between to investment portfolio risk and financial performance correlation and reach a set of conclusions and recommendations which are the following.                

investments include many ri

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Publication Date
Fri Jun 12 2015
Journal Name
Chemistry And Materials Research
Synthesis, Physico-Chemical and Antimicrobial Activities Co(II),Ni (II) ,Cu(II), Zn(II),Cd(II) and Hg(II) MixedLigand Complexes of L- Alanine and Trimethoprim Antibiotic
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The Co (II), Ni (II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II) complexes of mixed of amino acid (L-Alanine ) and Trimethoprim antibiotic were synthesized. The complexes were characterized using melting point, conductivity measurement and determination the percentage of the metal in the complexes by flame (AAS). Magnetic susceptibility, Spectroscopic Method [FT-IR and UV-Vis]. The general formula have been given for the prepared mixed ligand complexes [M(Ala)2(TMP)(H2O)] where L- alanine (abbreviated as (Ala ) = (C5H9NO2) deprotonated primary ligand, L- Alanine ion .= (C5H8NO2-) Trimethoprim (abbreviated as (TMP ) = C10H11N3O3S M(II) = Co (II),Ni(II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II). The results showed that the deprotonated L- Alanine b

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Publication Date
Mon Dec 28 2020
Journal Name
Journal Of The College Of Education For Women
Penalty of Semi-Intentional Killing Offence according to the Egyptian and Algerian Penal Law: An Evaluative Study from the Islamic Viewpoint: محمد جبر السيد عبد الله جميل
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The study aims at  evaluating  the penalty of  semi- intentional killing felony in the Egyptian and Algerian criminal law following the Islamic Law (Shari'a). The  study used the descriptive, evalutive and analytical  methodology  to  reach the topic in question. To meet the theoretical significance of the study, much data has been collected to give a comprehensive picture about the topic under examination. As for the practical significance of the study, it helps the juridical power to reconsider and phrase the legal materials of the semi-intentional killing penalty based on the Islamic law. The study has come to the conclusions that the Islamic Law (Shari'a) imposes a compensation (blood-money) to be g

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Study of charge density distributions, elastic charge form factors and root-mean square radii for 4He, 12C and 16O nuclei using Woods- Saxon and harmonic-oscillator potentials
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The nuclear charge density distributions, form factors and
corresponding proton, charge, neutron, and matter root mean square
radii for stable 4He, 12C, and 16O nuclei have been calculated using
single-particle radial wave functions of Woods-Saxon potential and
harmonic-oscillator potential for comparison. The calculations for the
ground charge density distributions using the Woods-Saxon potential
show good agreement with experimental data for 4He nucleus while
the results for 12C and 16O nuclei are better in harmonic-oscillator
potential. The calculated elastic charge form factors in Woods-Saxon
potential are better than the results of harmonic-oscillator potential.
Finally, the calculated root mean square

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Publication Date
Mon Mar 23 2020
Journal Name
Baghdad Science Journal
A Assessment of long distance chasing photometer (NAG-ADF-300-2) by estimating the drug atenolol with ammonium molybdate via continuous flow injection analysis: drug atenolol a
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     Atenolol was used with ammonium molybdate to prove the efficiency, reliability and repeatability of the long distance chasing photometer (NAG-ADF-300-2) using continuous flow injection analysis. The method is based on reaction between atenolol and ammonium molybdate in an aqueous medium to obtain a dark brown precipitate. Optimum parameters was studied to increase the sensitivity for developed method. A linear range for calibration graph was 0.1-3.5 mmol/L for cell A and 0.3-3.5 mmol/L for cell B, and LOD 133.1680 ng/100 µL and 532.6720 ng/100 µL for cell A and cell B respectively with correlation coefficient (r) 0.9910 for cell A and 0.9901 for cell B, RSD% was lower than 1%, (n=8) for the determination of ate

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Publication Date
Sun Jul 19 2020
Journal Name
Egyptian Journal Of Chemistry
Synthesis, characterization, industrial and biological application of Co(II),Ni(II),Cu(II) and Zn(II) complexes with azo ligand derived from metoclopramide hydrochloride and 3,5-dimethylphenol
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Four complexes of Co(II),Ni(II),Cu(II) and Zn(II) with the azo ligand (4-chloro-N-(2-(dimethylamino)ethyl)-5-((2-hydroxy-4,6-dimethylphenol)diazenyl)-2-methoxybenzamide) L. The structure of ligand and complexes were confirmed on the basis of their analytical and spectral data, these dyes were tested as dyeing in cotton fabric, and also testing in light and cleaner firmness. Also, antimicrobial and antifungal activities of ligand and their complexes were evaluated and the results showed that the ZnL compound showed the higher antibacterial activity with inhibition zone of 13mm against Staphyloco-ccus epidermidis, Steptococcus sp. and Escherichia coli compared with ligand and other metal complexes .In case of ZnL compound the antifungal activ

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Publication Date
Mon Sep 07 2020
Journal Name
Environmental Science And Pollution Research
The biosorption of reactive red dye onto orange peel waste: a study on the isotherm and kinetic processes and sensitivity analysis using the artificial neural network approach
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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization and the Corrosion Inhibition Study of Two Schiff Base Ligands Derived From Urea and Thiourea and Their Complexes with Cu(II) and Hg(II) Ions
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Publication Date
Fri Nov 28 2025
Journal Name
Applied Physics A
Gas sensing characteristics of (TiO2)1−x (ZnO: MgO)x thin films doped and undoped with Au NPs for NO2 and H2S detection prepared by spray pyrolysis
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In this study, thin films of pure titanium dioxide (TiO2) and titanium dioxide dual mixed with zinc oxide (ZnO) and magnesium oxide (MgO) with varying concentrations of (ZnO: MgO)x ranging from 0 to 30 wt% undoped and doped gold nanoparticles (AuNPs) were prepared on glass using the chemical spray pyrolysis (CSP) technique. The morphological, structural, and sensing properties of the prepared thin films were examined. Atomic Force Microscopy (AFM) analysis revealed that these films exhibit a consistent structure before and after doping. Initially, the roughness of these films was observed to increase upon the introduction of impurities (ZnO: MgO)x. This trend reversed at x=0.20, where a decrease in roughness occurred. Interestingly, a sub

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Publication Date
Fri Nov 28 2025
Journal Name
Applied Physics A
Gas sensing characteristics of (TiO2)1−x (ZnO: MgO)x thin films doped and undoped with Au NPs for NO2 and H2S detection prepared by spray pyrolysis
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In this study, thin films of pure titanium dioxide (TiO 2 ) and titanium dioxide dual mixed with zinc oxide (ZnO) and magnesium oxide (MgO) with varying concentrations of (ZnO: MgO) x ranging from 0 to 30 wt% undoped and doped gold nanoparticles (AuNPs) were prepared on glass using the chemical spray pyrolysis (CSP) technique. The morphological, structural, and sensing properties of the prepared thin films were examined. Atomic Force Microscopy (AFM) analysis revealed that these films exhibit a consistent structure before and after doping. Initially, the roughness of these films was observed to increase upon the introduction of impurities (ZnO: MgO) x . This trend reversed at x = 0.20, where a decrease in roughness occurred. Interestin

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