Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study

Nanomedicines typically use polymeric materials or liposomes as carriers. This provides targeting advantages but may lead to a series of defects, such as low drug loading, high risk in terms of safety, and high production costs. Herein, we report a computer simulation-assisted designing method for t...

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Autores principales:	Anjie Shi, Ling Long, Zhibin Liu, Yao Liu, Qingjia Gong, Chengyuan Zhang, Hongfeng Yuan, Xing Zhou
Formato:	article
Lenguaje:	EN
Publicado:	Hindawi Limited 2021
Materias:	Technology (General) T1-995
Acceso en línea:	https://doaj.org/article/f504f20bd16c4554a47283f2359b5457
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spelling	oai:doaj.org-article:f504f20bd16c4554a47283f2359b54572021-11-08T02:36:10ZConstruction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study1687-412910.1155/2021/1835639https://doaj.org/article/f504f20bd16c4554a47283f2359b54572021-01-01T00:00:00Zhttp://dx.doi.org/10.1155/2021/1835639https://doaj.org/toc/1687-4129Nanomedicines typically use polymeric materials or liposomes as carriers. This provides targeting advantages but may lead to a series of defects, such as low drug loading, high risk in terms of safety, and high production costs. Herein, we report a computer simulation-assisted designing method for the construction of a novel doxorubicin (DOX) nanomedicine without any polymer carriers. We used a small molecular drug, bindarit (BIN), as a carrier of DOX to provide synergistic antitumor effects. First, the intermolecular forces between DOX and BIN were calculated for evaluating the interaction and potential conformation of the DOX/BIN complex. Then, the potential assembly ability of the DOX/BIN complex was predicated here by using dissipative particle dynamic stimulation. These computational simulation results suggested that BIN could form an amphiphilic complex with DOX through π–π stacking, hydrogen bonding, and electrostatic interaction and then self-assemble to nanoaggregates at the mesoscopic scale. Under the computational guidance, doxorubicin/bindarit nanoparticles (DOX/BIN NPs) in a spherical morphology were successfully prepared, and these NPs possess the original cytotoxic activity of DOX. Thus, this multiscale computer simulation-assisted design strategy can serve as an effective approach to develop nanomedicines using small molecules as a carrier.Anjie ShiLing LongZhibin LiuYao LiuQingjia GongChengyuan ZhangHongfeng YuanXing ZhouHindawi LimitedarticleTechnology (General)T1-995ENJournal of Nanomaterials, Vol 2021 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Technology (General) T1-995
spellingShingle	Technology (General) T1-995 Anjie Shi Ling Long Zhibin Liu Yao Liu Qingjia Gong Chengyuan Zhang Hongfeng Yuan Xing Zhou Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study
description	Nanomedicines typically use polymeric materials or liposomes as carriers. This provides targeting advantages but may lead to a series of defects, such as low drug loading, high risk in terms of safety, and high production costs. Herein, we report a computer simulation-assisted designing method for the construction of a novel doxorubicin (DOX) nanomedicine without any polymer carriers. We used a small molecular drug, bindarit (BIN), as a carrier of DOX to provide synergistic antitumor effects. First, the intermolecular forces between DOX and BIN were calculated for evaluating the interaction and potential conformation of the DOX/BIN complex. Then, the potential assembly ability of the DOX/BIN complex was predicated here by using dissipative particle dynamic stimulation. These computational simulation results suggested that BIN could form an amphiphilic complex with DOX through π–π stacking, hydrogen bonding, and electrostatic interaction and then self-assemble to nanoaggregates at the mesoscopic scale. Under the computational guidance, doxorubicin/bindarit nanoparticles (DOX/BIN NPs) in a spherical morphology were successfully prepared, and these NPs possess the original cytotoxic activity of DOX. Thus, this multiscale computer simulation-assisted design strategy can serve as an effective approach to develop nanomedicines using small molecules as a carrier.
format	article
author	Anjie Shi Ling Long Zhibin Liu Yao Liu Qingjia Gong Chengyuan Zhang Hongfeng Yuan Xing Zhou
author_facet	Anjie Shi Ling Long Zhibin Liu Yao Liu Qingjia Gong Chengyuan Zhang Hongfeng Yuan Xing Zhou
author_sort	Anjie Shi
title	Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study
title_short	Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study
title_full	Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study
title_fullStr	Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study
title_full_unstemmed	Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study
title_sort	construction of a novel doxorubicin nanomedicine using bindarit as a carrier: a multiscale computer simulation-assisted design-based study
publisher	Hindawi Limited
publishDate	2021
url	https://doaj.org/article/f504f20bd16c4554a47283f2359b5457
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Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study

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