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C60-fullerene has promising biological applications, such as drug delivery, biosensors, diagnosis and theraupetics. Despite of these applications, several in vitro studies have also reported the DNA damaging potential of this nanomaterial. Though, very little is known about the mechanism involved behind the fullerene mediated DNA damage. Our study was aimed at identifying the binding site of fullerene in the ATP binding domain of human topoisomerase II alpha, a major enzyme involved in maintaining DNA topology. In silico studies of fullerene with the enzyme demonstrated that it can interact with the active site residues of this enzyme through hydrophobic, pi-stacking and van der Waals interactions and could inhibit the activity of this enzyme.

Fullerenes are fascinating symmetric carbon nanostructures with a potential to bind DNA and proteins. Computational studies were performed to investigate the interaction of fullerenes with the proteins involved in DNA mismatch repair (MMR) pathway. Significant interactions of fullerene with PMS2, RFC3 and PCNA proteins were observed. These findings suggested that fullerene interferes in the human MMR process hence the subsequent disturbance may confer a large increase in spontaneous mutability and a strong predisposition to tumor development.