Computational Indicator Approach for Assessment of Nanotoxicity of Two-Dimensional Nanomaterials

Abstract

The increasing growth in the development of various novel nanomaterials and their biomedical applications has drawn increasing attention to their biological safety and potential health impact. The most commonly used methods for nanomaterial toxicity assessment are based on laboratory experiments. In recent years, with the aid of computer modeling and data science, several in silico methods for the cytotoxicity prediction of nanomaterials have been developed. An affordable, cost-effective numerical modeling approach thus can reduce the need for in vitro and in vivo testing and predict the properties of designed or developed nanomaterials. We propose here a new in silico method for rapid cytotoxicity assessment of two-dimensional nanomaterials of arbitrary chemical composition by using free energy analysis and molecular dynamics simulations, which can be expressed by a computational indicator of nanotoxicity (CIN2D). We applied this approach to five well-known two-dimensional nanomaterials promising for biomedical applications: graphene, graphene oxide, layered double hydroxide, aloohene, and hexagonal boron nitride nanosheets. The results corroborate the available laboratory biosafety data for these nanomaterials, supporting the applicability of the developed method for predictive nanotoxicity assessment of two-dimensional nanomaterials.

Analysis of Nanomaterials on Biological and Environmental Systems and New Analytical Methods for Improved Detection

“…These methods have proven advantageous as they bypass the costs of extensive in vitro and in vivo experiments and remove the need for animal experiments [ 83 ]. These in silico studies helped provide insight into potential alternative testing methods for nanotoxicity as existing experimental data surrounding the tested NPs and ENMs confirmed the results of the computational data obtained [ 84 , 85 ]. However, the main issue with in silico analyses is similar to the in vitro and in vivo experiments, which is a lack and inconsistency of data.…”

In vitrotoxicity of carbon nanotubes: a systematic review

“…38 For example, coating with recombinant C1q, which is a protein activating classic pathway of the complement system involved in innate immune system, is a perspective approach of the inammation regulation. 39 Besides, several theoretical studies, devoted to modelling of possible cellular response to CNTs, demonstrate a nanotubes mechanical interaction with a lipid layer [40][41][42] or with proteins, 43,44 proposing the safer CNT geometry, which deepen the understanding of CNT actions on cells.…”