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

Document Type: Original Research Paper


1 Department of Organic Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

2 Department of Chemistry, Qaemshahr branch, Islamic Azad University, Qaemshahr, Iran



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