title: Effect of Size and Surface Charge of Gold Nanoparticles on their Skin Permeability: A Molecular Dynamics Study.
abstract: Molecular level understanding of permeation of nanoparticles through human skin establishes the basis for development of novel transdermal drug delivery systems and design and formulation of cosmetics. Recent experiments suggest that surface coated nano-sized gold nanoparticles (AuNPs) can penetrate the rat and human skin. However, the mechanisms by which these AuNPs penetrate are not well understood. In this study, we have carried out coarse grained molecular dynamics simulations to explore the permeation of dodecanethiol coated neutral hydrophobic AuNPs of different sizes (2-5 nm) and surface charges (cationic and anionic) through the model skin lipid membrane. The results indicate that the neutral hydrophobic AuNPs disrupted the bilayer and entered in it with in ~200 ns, while charged AuNPs were adsorbed on the bilayer headgroup. The permeation free energy calculation revealed that at the head group of the bilayer, a very small barrier existed for neutral hydrophobic AuNP while a free energy minimum was observed for charged AuNPs. The permeability was maximum for neutral 2 nm gold nanoparticle (AuNP) and minimum for 3 nm cationic AuNP. The obtained results are aligned with recent experimental findings. This study would be helpful in designing customized nanoparticles for cosmetic and transdermal drug delivery application.
authors.affiliation: Physical Science Research Area, TCS Research, Tata Research Development and Design Centre, Tata Consultancy Services, 54B, Hadapsar Industrial Estate, Pune - 411013, India.
authors.forename: Rakesh
authors.initials: R
authors.lastname: Gupta
authors.affiliation: Physical Science Research Area, TCS Research, Tata Research Development and Design Centre, Tata Consultancy Services, 54B, Hadapsar Industrial Estate, Pune - 411013, India.
authors.forename: Beena
authors.initials: B
authors.lastname: Rai
mesh_terms: D000818:Animals; D002412:Cations / Q000737:chemistry; D006046:Gold / Q000737:chemistry*; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D007700:Kinetics; D008051:Lipid Bilayers / Q000737:chemistry / Q000378:metabolism; D053768:Metal Nanoparticles / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010316:Particle Size; D010539:Permeability; D012867:Skin / Q000378:metabolism*; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D002412:Cations; D008051:Lipid Bilayers; D006046:Gold