Molecular basis of transport of surface functionalised gold nanoparticles to pulmonary surfactant

Fengxuan Jiao; Sheikh I Hossain; Jianbing Sang; Suvash C Saha; YuanTong Gu; Zak E Hughes; Neha S Gandhi

doi:10.1039/d2ra01892f

Molecular basis of transport of surface functionalised gold nanoparticles to pulmonary surfactant

RSC Adv. 2022 Jun 17;12(28):18012-18021. doi: 10.1039/d2ra01892f. eCollection 2022 Jun 14.

Authors

Fengxuan Jiao¹, Sheikh I Hossain², Jianbing Sang¹, Suvash C Saha³, YuanTong Gu⁴, Zak E Hughes⁵, Neha S Gandhi⁶

Affiliations

¹ School of Mechanical Engineering, Hebei University of Technology Tianjin 300401 PR China.
² School of Life Science, University of Technology Sydney 81 Broadway Ultimo NSW 2007 Australia.
³ School of Mechanical and Mechatronic Engineering, University of Technology Sydney 81 Broadway Ultimo NSW 2007 Australia.
⁴ School of Mechanical Medical & Process Engineering, Queensland University of Technology 2 George Street, GPO Box 2434 Brisbane QLD 4000 Australia.
⁵ School of Chemistry and Biosciences, The University of Bradford Bradford BD7 1DP UK Z.Hughes@bradford.ac.uk.
⁶ Centre for Genomics and Personalised Health, School of Chemistry and Physics, Queensland University of Technology 2 George Street, GPO Box 2434 Brisbane QLD 4000 Australia neha.gandhi@qut.edu.au.

Abstract

Ligands like alkanethiol (e.g. dodecanethiol, hexadecanethiol, etc.) and polymers (e.g. poly(vinyl pyrrolidone), polyethylene glycol-thiol) capped to the gold nanoparticles (AuNPs) are widely used in biomedical field as drug carriers and as promising materials for probing and manipulating cellular processes. Ligand functionalised AuNPs are known to interact with the pulmonary surfactant (PS) monolayer once reaching the alveolar region. Therefore, it is crucial to understand the interaction between AuNPs and PS monolayers. Using coarse-grained molecular dynamics simulations, the effect of ligand density, and ligand length have been studied for two classes of ligands on a PS model monolayer consisting of DPPC, POPG, cholesterol and SP-B (mini-peptide). The ligands considered in this study are alkanethiol and polyethylene glycol (PEG) thiol as examples of hydrophobic and hydrophilic ligands, respectively. It was observed that the interaction between AuNPs and PS changes the biophysical properties of PS monolayer in compressed and expanded states. The AuNPs with hydrophilic ligand, can penetrate through the monolayer more easily, while the AuNPs with hydrophobic ligand are embedded in the monolayer and participated in deforming the monolayer structure particularly the monolayer in the compressed state. The bare AuNPs hinder to lower the monolayer surface tension value at the interface, however introducing ligand to the bare AuNPs or increasing the ligand length and density have an impact of lowering of monolayer surface tension to a minor extent. The simulation results guide the design of ligand protected NPs as drug carriers and can identify the nanoparticles' potential side effects on lung surfactant.