Affinity of C60 neat fullerenes with membrane proteins: a computational study on potassium channels.

摘要: Most studies of the interactions neat and functionalized fullerenes with cells have focused so far on their ability to cross cell membrane envelopes. Membranes are, however, also host a large number proteins responsible for various cellular functions. Among these, ion channels are prominent components nervous system. Recently, it was shown that may act as blockers or modulators variety K+ channels. Here we use computer simulations investigate propensity such nanocompounds bind Our results based extensive atomistic molecular dynamics reveal specific binding sites depending structure properties channel. The corresponding free energies putative mechanisms suggest C60 indeed effectively hinder function hence induce toxicity.