Interaction of Fullerol C60(OH)20 with Nucleic Acids

Abstract

Functionalized fullerenes have received much attention during the recent decade in view of their potential use in in vivo imaging, drug transport, and even functioning as the drugs themselves as HIV-1 protease inhibitors, antioxidants, and neuroprotective agents [1]. Yet, the use of functionalized nanoparticles in such applications is shadowed by the lack of reliable information on their fundamental interaction mechanisms with biological systems. This entails not only specific atomistic interaction mechanisms between individual molecules but also transformation and non-covalent functionalization of the nanoparticles used within a biological organism. For interactions between nanoparticles and RNA or DNA, interference with their regular functioning or induction of damage by, e.g. photocleavage, may offer new routes for biomedical engineering - but potentially also for a number of unwanted effects in cells and bacteria.We have used atomistic molecular dynamics simulations to study the interaction of polyhydroxylated fullerenes C60(OH)20, i.e. fullerols, with nucleic acids ssRNA, ssDNA and dsDNA. The nucleic acids are modeled by oligomers of 20 arbitrary nucleotide (bp) sequences. The modeling provides atomic-scale information on the binding modes of the fullerols, as well as local structural deformation of nucleic acids by the fullerol binding. The data obtained from the simulations is compared to spectroscopic measurements on solutions containing such nucleic acids and fullerols.[1] T. Da Ros and M. Prato, Chem. Commun., 1999, 663-669.