Molecular Dynamics Simulation of Transport Mechanism of Graphene Quantum Dots through Different Cell Membranes

Pengzhen Zhang; Fangfang Jiao; Lingxiao Wu; Zhe Kong; Wei Hu; Lijun Liang; Yongjun Zhang

doi:10.3390/membranes12080753

Membranes (Jul 2022)

Molecular Dynamics Simulation of Transport Mechanism of Graphene Quantum Dots through Different Cell Membranes

Pengzhen Zhang,
Fangfang Jiao,
Lingxiao Wu,
Zhe Kong,
Wei Hu,
Lijun Liang,
Yongjun Zhang

Affiliations

Pengzhen Zhang: Center of Advanced Optoelectronic Materials and Devices, Key Laboratory of Novel Materials for Sensor of Zhejiang Province, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018, China
Fangfang Jiao: Shandong Provincial Key Laboratory of Molecular Engineering, School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China
Lingxiao Wu: Center of Advanced Optoelectronic Materials and Devices, Key Laboratory of Novel Materials for Sensor of Zhejiang Province, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018, China
Zhe Kong: Center of Advanced Optoelectronic Materials and Devices, Key Laboratory of Novel Materials for Sensor of Zhejiang Province, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018, China
Wei Hu: Shandong Provincial Key Laboratory of Molecular Engineering, School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China
Lijun Liang: College of Automation, Hangzhou Dianzi University, Hangzhou 310018, China
Yongjun Zhang: Center of Advanced Optoelectronic Materials and Devices, Key Laboratory of Novel Materials for Sensor of Zhejiang Province, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018, China

DOI: https://doi.org/10.3390/membranes12080753
Journal volume & issue: Vol. 12, no. 8
p. 753

Abstract

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Exploring the mechanisms underlying the permeation of graphene quantum dots (GQDs) through different cell membranes is key for the practical application of GQDs in medicine. Here, the permeation process of GQDs through different lipid membranes was evaluated using molecular dynamics (MD) simulations. Our results showed that GQDs can easily permeate into 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) and 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine (DOPE) lipid membranes with low phospholipid molecule densities but cannot permeate into 1-palmitoyl-2-oleoyl phosphatidylethanolamine (POPE) lipid membranes with high phospholipid densities. Free energy calculation showed that a high-energy barrier exists on the surface of the POPE lipid membrane, which prevents GQDs from entering the cell membrane interior. Further analysis of the POPE membrane structure showed that sparsely arranged phospholipid molecules of the low-density lipid membrane facilitated the entry of GQDs into the interior of the membrane, compared to compactly arranged molecules in the high-density lipid membrane. Our simulation study provides new insights into the transmembrane transport of GQDs.

Published in Membranes

ISSN: 2077-0375 (Online)
Publisher: MDPI AG
Country of publisher: Switzerland
LCC subjects: Technology: Chemical technology: Chemical engineering
Website: https://www.mdpi.com/journal/membranes

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