In recent years, carbon nanotubes are widely used in biomedical field and as biosensors or drug carriers. Therefore, the issue of carbon nanotube toxicity to human body is getting more and more important. This paper constructed QSAR models based on a training set composed of 30 most nanotoxic, surface modified, that is decorated, multi-walled carbon nanotubes for their composite nanotoxicity using three endpoints all based upon a common 0 to 100 activity scale from the literature. There are three types of biological activity to be researched which are carbonic anhydrase (CA), chymotrypsin (CT), hemoglobin (HB). The mechanism between models and the feature of decorated nanotubes are discussed. According to our optimal QSAR models, half of finding mechanisms of the relation between attached decorators and the complex toxic activity can be verified by previous published studies. Furthermore, we also find new structural features which could increase or decrease the binding affinity between attached decorators and the three protein targets.

Exploration of mechanism between nanotoxicity and protein targets: QSAR models using nanotoxicity endpoints of decorated nanotubes

245th National Meeting (2013)

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