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Synthesis and toxicity assessment of Fe(3)O(4) NPs grafted by ∼ NH(2)-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation
Superparamagnetic iron oxide nanoparticles have been synthesized using chain length of (3-aminopropyl) triethoxysilane for cancer therapy. First, we have developed a layer by layer functionalized with grafting 2,4‐toluene diisocyanate as a bi‐functional covalent linker onto a nano-Fe(3)O(4) support....
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Taylor & Francis
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7470030/ https://www.ncbi.nlm.nih.gov/pubmed/32772887 http://dx.doi.org/10.1080/10717544.2020.1801890 |
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author | Eshaghi Malekshah, Rahime Fahimirad, Bahareh Aallaei, Mohammadreza Khaleghian, Ali |
author_facet | Eshaghi Malekshah, Rahime Fahimirad, Bahareh Aallaei, Mohammadreza Khaleghian, Ali |
author_sort | Eshaghi Malekshah, Rahime |
collection | PubMed |
description | Superparamagnetic iron oxide nanoparticles have been synthesized using chain length of (3-aminopropyl) triethoxysilane for cancer therapy. First, we have developed a layer by layer functionalized with grafting 2,4‐toluene diisocyanate as a bi‐functional covalent linker onto a nano-Fe(3)O(4) support. Then, they were characterized by Fourier transform infrared, X-ray powder diffraction, field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, and VSM techniques. Finally, all nanoparticles with positive or negative surface charges were tested against K562 (myelogenous leukemia cancer) cell lines to demonstrate their therapeutic efficacy by MTT assay test. We found that the higher toxicity of Fe(3)O(4)@SiO(2)@APTS ∼ Schiff base-Cu(II) (IC(50): 1000 μg/mL) is due to their stronger in situ degradation, with larger intracellular release of iron ions, as compared to surface passivated NPs. For first time, the molecular dynamic simulations of all compounds were carried out afterwards optimizing using MM+, Semi-empirical (AM1) and Ab-initio (STO-3G), Forcite Gemo Opt, Forcite Dynamics, Forcite Energy and CASTEP in Materials studio 2017. The energy (eV), space group, lattice parameters (Å), unit cell parameters (Å), and electron density of the predicted structures were taken from the CASTEP module of Materials Studio. The docking methods were used to predict the DNA binding affinity, ribonucleotide reductase, and topoisomerase II. |
format | Online Article Text |
id | pubmed-7470030 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Taylor & Francis |
record_format | MEDLINE/PubMed |
spelling | pubmed-74700302020-09-15 Synthesis and toxicity assessment of Fe(3)O(4) NPs grafted by ∼ NH(2)-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation Eshaghi Malekshah, Rahime Fahimirad, Bahareh Aallaei, Mohammadreza Khaleghian, Ali Drug Deliv Research Article Superparamagnetic iron oxide nanoparticles have been synthesized using chain length of (3-aminopropyl) triethoxysilane for cancer therapy. First, we have developed a layer by layer functionalized with grafting 2,4‐toluene diisocyanate as a bi‐functional covalent linker onto a nano-Fe(3)O(4) support. Then, they were characterized by Fourier transform infrared, X-ray powder diffraction, field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, and VSM techniques. Finally, all nanoparticles with positive or negative surface charges were tested against K562 (myelogenous leukemia cancer) cell lines to demonstrate their therapeutic efficacy by MTT assay test. We found that the higher toxicity of Fe(3)O(4)@SiO(2)@APTS ∼ Schiff base-Cu(II) (IC(50): 1000 μg/mL) is due to their stronger in situ degradation, with larger intracellular release of iron ions, as compared to surface passivated NPs. For first time, the molecular dynamic simulations of all compounds were carried out afterwards optimizing using MM+, Semi-empirical (AM1) and Ab-initio (STO-3G), Forcite Gemo Opt, Forcite Dynamics, Forcite Energy and CASTEP in Materials studio 2017. The energy (eV), space group, lattice parameters (Å), unit cell parameters (Å), and electron density of the predicted structures were taken from the CASTEP module of Materials Studio. The docking methods were used to predict the DNA binding affinity, ribonucleotide reductase, and topoisomerase II. Taylor & Francis 2020-08-10 /pmc/articles/PMC7470030/ /pubmed/32772887 http://dx.doi.org/10.1080/10717544.2020.1801890 Text en © 2020 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group. https://creativecommons.org/licenses/by/4.0/This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) ), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Research Article Eshaghi Malekshah, Rahime Fahimirad, Bahareh Aallaei, Mohammadreza Khaleghian, Ali Synthesis and toxicity assessment of Fe(3)O(4) NPs grafted by ∼ NH(2)-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation |
title | Synthesis and toxicity assessment of Fe(3)O(4) NPs grafted by ∼ NH(2)-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation |
title_full | Synthesis and toxicity assessment of Fe(3)O(4) NPs grafted by ∼ NH(2)-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation |
title_fullStr | Synthesis and toxicity assessment of Fe(3)O(4) NPs grafted by ∼ NH(2)-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation |
title_full_unstemmed | Synthesis and toxicity assessment of Fe(3)O(4) NPs grafted by ∼ NH(2)-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation |
title_short | Synthesis and toxicity assessment of Fe(3)O(4) NPs grafted by ∼ NH(2)-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation |
title_sort | synthesis and toxicity assessment of fe(3)o(4) nps grafted by ∼ nh(2)-schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7470030/ https://www.ncbi.nlm.nih.gov/pubmed/32772887 http://dx.doi.org/10.1080/10717544.2020.1801890 |
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