Nanomaterials find use in a variety of different areas, such as electronic, pharmaceutical, cosmetic, energy, environmental and bio-medical applications, including applications as drug-delivery agents. However, recent studies have shown evident toxicity of some nanoparticles to living organisms and human. Because of peculiar physical and chemical features, the toxicity study of nanoparticles requires an interdisciplinary approach, involving multiple aspects ranging from physics and chemistry to biology and medicine. Moreover, there is a need for new methods to quickly assess the toxicity of these materials. Because experimental evaluation is expensive and time-consuming, computational methods have been found to be efficient alternatives for predicting the potential toxicity of nanomaterials before mass production. This interdisciplinary approach can be considered as computational nanotoxicology approach, which includes contributions of the following:(1) Quantum-chemical methods; (2) Protein-Ligand docking approaches; (3) Quantitative Structure-Activity Relationship approaches (QSAR)The adaptation, application of computational nanotoxicology approach and recent results are discussed.

Computational nanotoxicology: Nano-QSARs, protein-ligand docking, and quantum-chemical methods for toxicity prediction of nanoparticles

245th National Meeting (2013)

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