Application of Graphene as a Nanoindenter Interacting with Phospholipid Membranes—Computer Simulation Study

Abstract

Synthesis of graphene (GN) in 2004 stimulated wide interest in potential applications of 2D materials in catalysis, optoelectronics, biotechnology, and construction of sensing devices. In the presented study, interactions between GN sheets and phospholipid bilayers are examined using steered molecular dynamics simulations. GN sheets of different sizes were inserted into a bilayer and subsequently withdrawn from it at two different rates (1 and 2 m/s). In some cases, nanoindentation led to substantial damage of the phospholipid bilayer; however, an effective self-sealing process occurred even after significant degradation. The average force and work, deflection of the membrane during indentation, withdrawal processes, and structural changes caused by moving sheets are discussed. These quantities are utilized to estimate the suitability of GN sheets for targeted drug delivery or other nanomedicine tools. The results are compared with those obtained for other nanostructures such as homogeneous and heterogeneous nanotubes.

Mechanistic Understanding from Molecular Dynamics in Pharmaceutical Research 2: Lipid Membrane in Drug Design

“…Antiseptic Picloxydine, Octenidine, Miramistin [470], Polyhexamethylene Biguanide [471] Insecticide Parathione [132], Fipronil [472], Dibutyl succinate [203] Former Drugs d-sotalol, cisapride [473], piracetam (status varies among countries) [474], ORG-12962 [199] Toxic xenobiotic Polybrominated-diphenyl-ethers [475], Bisphenol [476], Perfluoroalkyls [477], nitroaromatic explosives (TNT,2A, and 24DA) [478][479][480][481], 1,4-Dioxane [482], Benzo[a]pyrene [483] Nanomaterials Graphene [484][485][486][487], Carbon Dots [488], Phosphorene Oxide Nanosheets [489], Gold Nanoparticles [490][491][492], Titanium Dioxide Nanoparticles [493], Generic Nanoparticles (coarse grained) [494], Fullerene [495][496][497][498], Previous reviews [499] Polymers Poly(ethyleneoxide)-Poly-(propylene oxide) [500], polyethylenimine [501], Poloxamer [502,503], Pluronics [504,505], poly(ethyleneglycol)-desferrioxamine/ gallium [506], PEG functionalized with carbochydrates [507] and peptides…”

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

“…Carbon Dots (Erimban and Daschakraborty, 2020) Graphene (Raczyński et al, 2020), dendrimers (Lee and Larson, 2008;Kanchi et al, 2018;He et al, 2020) Gold Nanoparticles (Lin et al, 2011;Gkeka et al, 2014;Mhashal and Roy, 2014;Mhasal and Roy, 2016;Oroskar et al, 2016;Quan et al, 2017;Das et al, 2019) Nanocrystals (Song et al, 2011) Methods:…”

Steered Molecular Dynamics of Lipid Membrane Indentation by Carbon and Silicon-Carbide Nanotubes—The Impact of Indenting Angle Uncertainty

“…CNTs and other carbon-based nanostructures have found meaningful applications that take advantage of nearly every individual and bulk property they possess-as conductors, as semiconductors, and as thermal transport due to their physical rigidity, flexibility, and chemistry [2]. Biomedical advancements have been equally numerous [3][4][5][6], owed primarily to the ability of CNTs to maintain their attractive physical properties while also being highly compatible with organic molecules. In the field of tissue engineering, for example, CNTs' similarity in scale to extracellular proteins opens the door for influencing cell growth and organization or enhancing the physical properties of agarose media [7].…”