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Synthesis, Characterization, Biomedical Application, Molecular Dynamic Simulation and Molecular Docking of Schiff Base Complex of Cu(II) Supported on Fe(3)O(4)/SiO(2)/APTS

INTRODUCTION: Over the past several years, nano-based therapeutics were an effective cancer drug candidate in order to overcome the persistence of deadliest diseases and prevalence of multiple drug resistance (MDR). METHODS: The main objective of our program was to design organosilane-modified Fe(3)...

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Autores principales: Eshaghi Malekshah, Rahime, Fahimirad, Bahareh, Khaleghian, Ali
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Dove 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7182715/
https://www.ncbi.nlm.nih.gov/pubmed/32368042
http://dx.doi.org/10.2147/IJN.S231062
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author Eshaghi Malekshah, Rahime
Fahimirad, Bahareh
Khaleghian, Ali
author_facet Eshaghi Malekshah, Rahime
Fahimirad, Bahareh
Khaleghian, Ali
author_sort Eshaghi Malekshah, Rahime
collection PubMed
description INTRODUCTION: Over the past several years, nano-based therapeutics were an effective cancer drug candidate in order to overcome the persistence of deadliest diseases and prevalence of multiple drug resistance (MDR). METHODS: The main objective of our program was to design organosilane-modified Fe(3)O(4)/SiO(2)/APTS(~NH(2)) core magnetic nanocomposites with functionalized copper-Schiff base complex through the use of (3-aminopropyl)triethoxysilane linker as chemotherapeutics to cancer cells. The nanoparticles were characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray powder diffraction (XRD), field emission scanning electron microscopy (FE-SEM), TEM, and vibrating sample magnetometer (VSM) techniques. All analyses corroborated the successful synthesis of the nanoparticles. In the second step, all compounds of magnetic nanoparticles were validated as antitumor drugs through the conventional MTT assay against K562 (myelogenous leukemia cancer) and apoptosis study by Annexin V/PI and AO/EB. The molecular dynamic simulations of nanoparticles were further carried out; afterwards, the optimization was performed using MM+, semi-empirical (AM1) and Ab Initio (STO-3G), ForciteGemo Opt, Forcite Dynamics, Forcite Energy and CASTEP in Materials studio 2017. RESULTS: The results showed that the anti-cancer activity was barely reduced after modifying the surface of the Fe(3)O(4)/SiO(2)/APTS nanoparticles with 2-hydroxy-3-methoxybenzaldehyde as Schiff base and then Cu(II) complex. The apoptosis study by Annexin V/PI and AO/EB stained cell nuclei was performed that apoptosis percentage of the nanoparticles increased upon increasing the thickness of Fe(3)O(4) shell on the magnetite core. The docking studies of the synthesized compounds were conducted towards the DNA and Topoisomerase II via AutoDock 1.5.6 (The Scripps Research Institute, La Jolla, CA, USA). CONCLUSION: Results of biology activities and computational modeling demonstrate that nanoparticles were targeted drug delivery system in cancer treatment.
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spelling pubmed-71827152020-05-04 Synthesis, Characterization, Biomedical Application, Molecular Dynamic Simulation and Molecular Docking of Schiff Base Complex of Cu(II) Supported on Fe(3)O(4)/SiO(2)/APTS Eshaghi Malekshah, Rahime Fahimirad, Bahareh Khaleghian, Ali Int J Nanomedicine Original Research INTRODUCTION: Over the past several years, nano-based therapeutics were an effective cancer drug candidate in order to overcome the persistence of deadliest diseases and prevalence of multiple drug resistance (MDR). METHODS: The main objective of our program was to design organosilane-modified Fe(3)O(4)/SiO(2)/APTS(~NH(2)) core magnetic nanocomposites with functionalized copper-Schiff base complex through the use of (3-aminopropyl)triethoxysilane linker as chemotherapeutics to cancer cells. The nanoparticles were characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray powder diffraction (XRD), field emission scanning electron microscopy (FE-SEM), TEM, and vibrating sample magnetometer (VSM) techniques. All analyses corroborated the successful synthesis of the nanoparticles. In the second step, all compounds of magnetic nanoparticles were validated as antitumor drugs through the conventional MTT assay against K562 (myelogenous leukemia cancer) and apoptosis study by Annexin V/PI and AO/EB. The molecular dynamic simulations of nanoparticles were further carried out; afterwards, the optimization was performed using MM+, semi-empirical (AM1) and Ab Initio (STO-3G), ForciteGemo Opt, Forcite Dynamics, Forcite Energy and CASTEP in Materials studio 2017. RESULTS: The results showed that the anti-cancer activity was barely reduced after modifying the surface of the Fe(3)O(4)/SiO(2)/APTS nanoparticles with 2-hydroxy-3-methoxybenzaldehyde as Schiff base and then Cu(II) complex. The apoptosis study by Annexin V/PI and AO/EB stained cell nuclei was performed that apoptosis percentage of the nanoparticles increased upon increasing the thickness of Fe(3)O(4) shell on the magnetite core. The docking studies of the synthesized compounds were conducted towards the DNA and Topoisomerase II via AutoDock 1.5.6 (The Scripps Research Institute, La Jolla, CA, USA). CONCLUSION: Results of biology activities and computational modeling demonstrate that nanoparticles were targeted drug delivery system in cancer treatment. Dove 2020-04-20 /pmc/articles/PMC7182715/ /pubmed/32368042 http://dx.doi.org/10.2147/IJN.S231062 Text en © 2020 Eshaghi Malekshah et al. http://creativecommons.org/licenses/by-nc/3.0/ This work is published and licensed by Dove Medical Press Limited. The full terms of this license are available at https://www.dovepress.com/terms.php and incorporate the Creative Commons Attribution – Non Commercial (unported, v3.0) License (http://creativecommons.org/licenses/by-nc/3.0/). By accessing the work you hereby accept the Terms. Non-commercial uses of the work are permitted without any further permission from Dove Medical Press Limited, provided the work is properly attributed. For permission for commercial use of this work, please see paragraphs 4.2 and 5 of our Terms (https://www.dovepress.com/terms.php).
spellingShingle Original Research
Eshaghi Malekshah, Rahime
Fahimirad, Bahareh
Khaleghian, Ali
Synthesis, Characterization, Biomedical Application, Molecular Dynamic Simulation and Molecular Docking of Schiff Base Complex of Cu(II) Supported on Fe(3)O(4)/SiO(2)/APTS
title Synthesis, Characterization, Biomedical Application, Molecular Dynamic Simulation and Molecular Docking of Schiff Base Complex of Cu(II) Supported on Fe(3)O(4)/SiO(2)/APTS
title_full Synthesis, Characterization, Biomedical Application, Molecular Dynamic Simulation and Molecular Docking of Schiff Base Complex of Cu(II) Supported on Fe(3)O(4)/SiO(2)/APTS
title_fullStr Synthesis, Characterization, Biomedical Application, Molecular Dynamic Simulation and Molecular Docking of Schiff Base Complex of Cu(II) Supported on Fe(3)O(4)/SiO(2)/APTS
title_full_unstemmed Synthesis, Characterization, Biomedical Application, Molecular Dynamic Simulation and Molecular Docking of Schiff Base Complex of Cu(II) Supported on Fe(3)O(4)/SiO(2)/APTS
title_short Synthesis, Characterization, Biomedical Application, Molecular Dynamic Simulation and Molecular Docking of Schiff Base Complex of Cu(II) Supported on Fe(3)O(4)/SiO(2)/APTS
title_sort synthesis, characterization, biomedical application, molecular dynamic simulation and molecular docking of schiff base complex of cu(ii) supported on fe(3)o(4)/sio(2)/apts
topic Original Research
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7182715/
https://www.ncbi.nlm.nih.gov/pubmed/32368042
http://dx.doi.org/10.2147/IJN.S231062
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