Adenine molecule interacting with golden nanocluster: A dispersion corrected DFT study

The interaction between nanoparticles and biomolecules such as protein andDNA is one of the major instructions of nanobiotechnology research. In this study,we have explored the interaction of adenine nucleic base with a representativegolden cluster (Au13) by using dispersion corrected density functional theory(DFT-D3) within GGA-PBE model of theory. Various active sites as and ways ofthe approach as well as several affecting parameters on the interaction nature ofinteracting molecules such as adsorption energy, binding distance, solvent effectand, electronics structure were investigated. Our first-principles results indicatedthat adenine forms a stable complex with the golden cluster with interactionenergy of –42.84 kcal/mol and binding distance of 2.139 Å. Charge transferanalysis with Hirshfeld approach demonstrated about 0.52 e was transferred fromadenine to golden cluster skeleton. It was found from the obtained interactionparameters that there is strong interaction (chemisorption) between adenine andgolden cluster. The type and strength of interaction have been also confirmed byhybrid functional B3LYP level of theory. This finding is very promising for potentialmedicinal and pharmaceutical applications of golden clusters.