Adsorption and formation energies of nucleobase–Fullerene: A first-principles simulation

Abstract

A computational study was conducted using the density functional theory (DFT) method to determine the energy stability of a system composed of deoxyribonucleic acid/ribonucleic acid (DNA/RNA) nucleobase molecules on Fullerene C[Formula: see text] as a potential gene delivery system. The feasibility of the system for gene delivery and nanomedicine applications was assessed by examining the strong geometric bonds formed between Adenine, Cytosine, Guanine, Thymine, and Uracil nucleobases and C[Formula: see text]Si molecules in close proximity to Fullerene. The bonding affinities of each nucleobase with Fullerene were observed to follow the order Uracil > Guanine > Cytosine > Thymine > Adenine. Furthermore, calculations of adsorption and formation energies were performed to determine the most stable configuration within the Fullerene structure. Guanine demonstrated the highest stability, indicating its potential as an efficient carrier for the delivery of guanine-based genetic material into cells. Additionally, the Fullerene surface exhibited a high propensity for Cytosine adherence, as evidenced by the lowest adsorption energy observed for the interaction between Cytosine and Fullerene. The potential application of Si-doped Fullerene C60 as a gene delivery system was highlighted, based on the strong interactions observed with DNA/RNA nucleobase molecules. These valuable insights will contribute to the development of efficient gene delivery strategies and offer promising prospects for advancing gene therapy and nanomedicine.