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Study to molecular insight into the role of aluminum nitride nanotubes on to deliver of 5-Fluorouracil (5FU) drug in smart drug delivery
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The adsorption process of 5-Fluorouracil (5FU) drugs on Aluminum nitride nanotubes surface (AlNNTs) have been evaluated through density functional theory (DFT). The DFT results show that the interaction of AlNNTs with the F atoms of 5FU drugs is strong due to the fact that the amount of adsorption energy was about − 29.65 kcal.mol−1. Conversely, the interaction of the 5FU through O atoms with the AlNNTs was weaker due to the lower value of adsorption energy. Also, based on the values of Gibbs free energy, the 5FU adsorption on the surfaces of AlNNTs was spontaneous. In addition, based on natural bond orbital (NBO) analysis, the direction of charge transfer was from fluorine’s σ orbitals of the drug to nitrogen’s and aluminum’s n* orbitals of AlNNTs with a considerable amount of transferred energy. Based on the obtained results, 5FU drug’s tendency toward interaction with AlNNTs is favorable. During the adsorption of 5FU drug onto the AlNNTs, a significant changed in the electrical band gap (Eg) were seen, resulting in increased electrical conductance. The current research is devoted to investigating the potentials of AlNNTs for 5FU anticancer drugs delivery in a bio-based environment.

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Publication Date
Sun Jan 01 2023
Journal Name
Material Science And Semiconductor Processing
Photocatalytic degradation of Congo red dye using magnetic silica-coated Ag2WO4/Ag2S as Type I heterojunction photocatalyst: Stability and mechanisms studies
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In the present study, magnet silica-coated Ag2WO4/Ag2S nanocomposites (FOSOAWAS) were fabricated via a multistep method to address the drawbacks related to single photocatalysts (pure Ag2WO4 and pure Ag2S) and to clarify the significant influence of semiconductor heterojunction on the enhancement of visible-light-driven organic degradation. Different techniques were performed to investigate the elemental composition, morphology, magnetic and photoelectrochemical properties of the fabricated FOSOAWAS photocatalyst. The FOSOAWAS photocatalyst (1 g/L) exhibited excellent photodegradation efficiency (99.5%) against Congo red dye (CR = 20 ppm) after 140 min of visible-light illumination. This result confirmed the ability of the heterojunction be

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Publication Date
Thu Nov 30 2023
Journal Name
Iraqi Geological Journal
Multiple and Coherent Noise Removal from X-Profile 2D Seismic Data of Southern Iraq Using Normal Move Out-Frequency Wavenumber Technique
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Multiple eliminations (de-multiple) are one of seismic processing steps to remove their effects and delineate the correct primary refractors. Using normal move out to flatten primaries is the way to eliminate multiples through transforming these data to frequency-wavenumber domain. The flatten primaries are aligned with zero axis of the frequency-wavenumber domain and any other reflection types (multiples and random noise) are distributed elsewhere. Dip-filter is applied to pass the aligned data and reject others will separate primaries from multiple after transforming the data back from frequency-wavenumber domain to time-distance domain. For that, a suggested name for this technique as normal move out- frequency-wavenumber domain

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Publication Date
Sat Mar 17 2012
Journal Name
Environmental Science And Pollution Research Volume
Equilibrium, kinetic, and thermodynamic biosorption of Pb(II), Cr(III), and Cd(II) ions by dead anaerobic biomass from synthetic wastewater
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Purpose Heavy metals are toxic pollutants released into the environment as a result of different industrial activities. Biosorption of heavy metals from aqueous solutions is a new technology for the treatment of industrial wastewater. The aim of the present research is to highlight the basic biosorption theory to heavy metal removal. Materials and methods Heterogeneous cultures mostly dried anaerobic bacteria, yeast (fungi), and protozoa were used as low-cost material to remove metallic cations Pb(II), Cr(III), and Cd(II) from synthetic wastewater. Competitive biosorption of these metals was studied. Results The main biosorption mechanisms were complexation and physical adsorption onto natural active functional groups. It is observed that

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Publication Date
Tue Jun 27 2023
Journal Name
Chemphyschem
Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and</p> ... Show More
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Publication Date
Sun Sep 22 2019
Journal Name
Baghdad Science Journal
Geometry, and Normal Modes of Vibration (3N-6) for Di and Tetra-Rings Layer (6, 0) Linear (Zigzag) SWCNTs; A DFT Treatment
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            Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ

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Publication Date
Wed Nov 01 2017
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Preparation, Spectral studies and Biological Efficiency of Metal (II) Mixed Ligand Complexes Schiff Base derived from (Benzaldehyde and OAminoaniline) with 8-Hydroxyquinoline
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fication of benzaldehyde (C6H5CHO) and O- amino aniline O-C6H4(NH2)2 in ethanol with 8- Hydroxyquinoline (8HQ) . Formed compounds were acquired of 1:1:2 molar proportion reactions for metal ions and ligands (L) and 2(8HQ) during reaction for MCl2 .nH2O salt products complexes conformable into the forms [M(L)(8HQ)2] ,where M = Mn(II),Co(II) and Ni(II). Whole the compounds were identified during the basis of their; FT-IR and U.V spectrum, melting point, molar conduct, identify of the percentage from the metal at the complexes via flame (AAS), C, H and N content of the Schiff base (L) and metal complexes were analysis and magnetic susceptibility menstruations. A hexagonal coordinated metal complexes were proposed to the separated complexes of

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Publication Date
Sun May 03 2015
Journal Name
Lasers In Medical Science
Investigations of radicular dentin permeability and ultrastructural changes after irradiation with Er,Cr:YSGG laser and dual wavelength (2780 and 940 nm) laser
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Publication Date
Tue Jan 26 2021
Journal Name
Journal Of Antimicrobial Agents
Antifungal Activity Evaluation of Co(II), Ni(II), Cu(II), Zn(II) and Fe(III) Mixed Ligand Complexes with Different Schiff Bases
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Publication Date
Mon Mar 01 2021
Journal Name
Iraqi Journal Of Physics
Enhanced Physical Absorption Properties of ZnO Nanorods by Electrostatic Self-Assembly with Reduced Graphene Oxide and Decorated with Silver and Copper Nanoparticles
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The preparation and characterization of innovative nanocomposites based on zinc oxide nanorods (ZNR) encapsulated by graphene (Gr) nanosheets and decorated with silver (Ag), and cupper (Cu) nanoparticles (NP) were studied. The prepared nanocomposites (ZNR@Gr/Cu-Ag) were examined by different techniques including Field Emission Scanning Electron Microscope (FESEM), Transmission electron microscopy (TEM), Atomic force microscopy (AFM), UV-Vis spectrophotometer and fluorescence spectroscopy. The results showed that the ZNR has been good cover by five layers of graphene and decorated with Ag and Cu NPs with particles size of about 10-15 nm. The ZNR@Gr/Cu-Ag nanocomposites exhibit high absorption behavior in ultraviolet (UV) region of sp

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis, Characterization, and Biological Activity of New Metal Ion Complexes with Schiff Base (Z)-3((E)-2-Hydroxybenzylidene) hydrazineylidene)indolin-2-one
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The study involved preparing a new compound by combining between 2- hydroxybenzaldehyde and (Z)-3-hydrazineylideneindolin-2-one resulting in Schiff bases and metal ions: Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) forming stable minerals-based-Schiff complexes. The formation of resulting Schiff bases is detected spectrally using LC-Mss which gave corresponding results with theoretical results, 1H-NMR proves the founding of N=CH signal, FT-IR indicates the occurrence of imine band and UV-VIs mean is proved the ligand formation. On the other hand, minerals-based-Schiff was characterized using the same spectral means that relied with ligand (Schiff bases). Those means gave satisfactory results and proved the suggested distinguishable geometries

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