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

Ghazaleh Hashemkhani ¹ ( Tehran Medical Science, Islamic Azad University )
Malak Hekmati ² ( Pharm. Sci. Branch )
Masoud Darvish Ganji ³ ( Department of Nanochemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran )

Submited date : 2019-08-02 Accepted date : 2019-11-16

Keywords: DFT, Adenine, Nucleic base, Au13 nanocluster, gene delivery,

Abstract :

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 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.