The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations

Nanoscale particles have become promising materials in many fields, such as cancer therapeutics, diagnosis, imaging, drug delivery, catalysis, as well as biosensors. In order to stimulate and facilitate these applications, there is an urgent need for the understanding of the interaction mode between...

Full description

Bibliographic Details
Main Authors:	Sun, Xiaotian, Feng, Zhiwei, Zhang, Liling, Hou, Tingjun, Li, Youyong
Format:	Online
Language:	English
Published:	Public Library of Science 2014
Online Access:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4171504/

id	pubmed-4171504
recordtype	oai_dc
spelling	pubmed-41715042014-09-25 The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations Sun, Xiaotian Feng, Zhiwei Zhang, Liling Hou, Tingjun Li, Youyong Research Article Nanoscale particles have become promising materials in many fields, such as cancer therapeutics, diagnosis, imaging, drug delivery, catalysis, as well as biosensors. In order to stimulate and facilitate these applications, there is an urgent need for the understanding of the interaction mode between the nano-particles and proteins. In this study, we investigate the orientation and adsorption between several enzymes (cytochrome c, RNase A, lysozyme) and 4 nm/11 nm silica nanoparticles (SNPs) by using molecular dynamics (MD) simulation. Our results show that three enzymes are adsorbed onto the surfaces of both 4 nm and 11 nm SNPs during our MD simulations and the small SNPs induce greater structural stabilization. The active site of cytochrome c is far away from the surface of 4 nm SNPs, while it is adsorbed onto the surface of 11 nm SNPs. We also explore the influences of different groups (-OH, -COOH, -NH2 and CH3) coated onto silica nanoparticles, which show significantly different impacts. Our molecular dynamics results indicate the selective interaction between silicon nanoparticles and enzymes, which is consistent with experimental results. Our study provides useful guides for designing/modifying nanomaterials to interact with proteins for their bio-applications. Public Library of Science 2014-09-22 /pmc/articles/PMC4171504/ /pubmed/25243748 http://dx.doi.org/10.1371/journal.pone.0107696 Text en © 2014 Sun et al http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.
repository_type	Open Access Journal
institution_category	Foreign Institution
institution	US National Center for Biotechnology Information
building	NCBI PubMed
collection	Online Access
language	English
format	Online
author	Sun, Xiaotian Feng, Zhiwei Zhang, Liling Hou, Tingjun Li, Youyong
spellingShingle	Sun, Xiaotian Feng, Zhiwei Zhang, Liling Hou, Tingjun Li, Youyong The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations
author_facet	Sun, Xiaotian Feng, Zhiwei Zhang, Liling Hou, Tingjun Li, Youyong
author_sort	Sun, Xiaotian
title	The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations
title_short	The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations
title_full	The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations
title_fullStr	The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations
title_full_unstemmed	The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations
title_sort	selective interaction between silica nanoparticles and enzymes from molecular dynamics simulations
description	Nanoscale particles have become promising materials in many fields, such as cancer therapeutics, diagnosis, imaging, drug delivery, catalysis, as well as biosensors. In order to stimulate and facilitate these applications, there is an urgent need for the understanding of the interaction mode between the nano-particles and proteins. In this study, we investigate the orientation and adsorption between several enzymes (cytochrome c, RNase A, lysozyme) and 4 nm/11 nm silica nanoparticles (SNPs) by using molecular dynamics (MD) simulation. Our results show that three enzymes are adsorbed onto the surfaces of both 4 nm and 11 nm SNPs during our MD simulations and the small SNPs induce greater structural stabilization. The active site of cytochrome c is far away from the surface of 4 nm SNPs, while it is adsorbed onto the surface of 11 nm SNPs. We also explore the influences of different groups (-OH, -COOH, -NH2 and CH3) coated onto silica nanoparticles, which show significantly different impacts. Our molecular dynamics results indicate the selective interaction between silicon nanoparticles and enzymes, which is consistent with experimental results. Our study provides useful guides for designing/modifying nanomaterials to interact with proteins for their bio-applications.
publisher	Public Library of Science
publishDate	2014
url	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4171504/
_version_	1613136060203663360

The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations

Similar Items