Factors that control the gold nanoparticles' aggregation induced by adenine molecules: New insights through a combined experimental and theoretical study

The adsorption of adenine molecules and its derivatives on citrate capped gold nanoparticles (AuNPs) is quantified by a colorimetric method. The strength of the interaction is reflected in the aggregation grade of the colloids, that is detected though the changes in the absorption spectra of the samples, which allow for the determination of apparent binding constants. The positive charge of adenine molecules facilitates the approach to the colloid surface, a fact that is reflected in the measured binding free energies being more negative than those of neutral molecules. In the case of nucleosides and nucleotides, the aggregated structures are smaller or simply do not appear. Theoretical calculations based on density functional theory (DFT) were performed in order to compare the interaction of adenine, adenosine and AMP with gold nanoparticles. Our results indicate the relevance of the N atom of the amino group of adenine, adenosine and AMP in the stabilization with the nanoparticle surface. Thus, in this stabilization the amino group adopts a pyramidal disposition typical of a sp3 hybridization, being found the gold-adenine interaction more stable than that of adenosine and AMP.