Engineering the Fullerene‐protein Interface by Computational Design: The Sum is More than its Parts

Abstract

Of all the amino acids, the surface of π‐electron conjugated carbon nanoparticles has the largest affinity for tryptophan, followed by tyrosine, phenylalanine, and histidine. In order to increase the binding of a protein to a fullerene, it should suffice to mutate a residue of the site that binds to the fullerene to tryptophan, Trp. Computational chemistry shows that this intuitive approach is fraught with danger. Mutation of a binding residue to Trp may even destabilize the binding because of the complicated balance between van der Waals, polar and non‐polar solvation interactions.

C60@lysozyme: a new photosensitizing agent for photodynamic therapy

“…75,76 Proteins are able to interact with the hydrophobic cage of fullerene via π-π stacking interactions, hydrophobic interactions, surfactant-like interactions, and charge-π interactions. [75][76][77][78][79][80] In this paper we show that the C60@lysozyme hybrid can be potentially exploited in PDT therapy.…”

C60 Bioconjugation with Proteins: Towards a Palette of Carriers for All pH Ranges

“…Geometrical complementarity also plays a primary role to maximize the effect of the stabilizing contributes [ 47 ]. Crucial for the understanding of protein-fullerene interactions is the identification of the fullerene-binding site together with the possible subsequent proteins structural modification [ 48 ]. It should also be further assessed if the interaction occurs between a single fullerene with a single protein or if fullerenes clusters are surrounded by a number of proteins.…”

C₆₀ Bioconjugation with Proteins: Towards a Palette of Carriers for All pH Ranges

“…Geometrical complementarity also plays a primary role to maximize the effect of the stabilizing contributes [44]. Crucial for the understanding of protein-fullerene interactions is the identification of the fullerene-binding site together with the possible subsequent proteins structural modification [45]. It should also be further assessed if the interaction occurs between a single fullerene adducts [48], the absorption spectra suggest a 1:1 stoichiometry between C60 and trypsin, while 1:2 stoichiometry can be estimated for the C60 and pepsin complex.…”