Next-generation Nanocarrier material prescreening: Unlocking silicon-doped graphdiyne through DFT insights

Efforts were directed to innovate an efficient nanocarrier for targeted drug delivery. Graphdiyne (GDY), a 2D carbon allotrope with unique sp-sp² hybridization, offering high stability, tunable electronic properties, and versatile functionalization making it well-suited for drug delivery applications. In this current study to enhance GDY properties, nine different dopants were evaluated (Si, Ge, Sn, S, O, P, Cu, Ag, Au), among them silicon doping (site-1) was identified as a potentially favourable nano carrier. we designed a silicon-doped graphdiyne (Si-GDY) nanocarrier by constructing and optimizing its primitive cell. We performed density functional theory (DFT) calculations to optimize the unit cell and determine the most stable configuration. Pristine system showed 0.44 eV direct band gap. Considerable stability feature for Si-GDY (site-1) was analyzed through formation energy (E_Form) of - 4992.78 eV and molecular dynamics assessment. For solubility improvement, Dipole and Gibbs free energy of solvation was scrutinized, yielding a value of 7.3584 D and -293.298 kJ/mol respectively. Site-1 doping showed the higher charge transfer (0.87 e) donated by silicon and (-0.87 e) accepted by carbon), along with a reduced orbital gap of 0.25 eV, which could directly impact drug binding, Furthermore, qualitative indicators of relative reactivity were harnessed to unveil nanocarrier's intrinsic physicochemical characteristics such as chemical potential, global hardness (0.13eV), softness (3.875 eV), and electrophilicity (111.979 eV) which reveal the nanocarrier's intrinsic reactivity. The emerging findings establish a theoretical foundation for future research on drug loading within this precisely engineered nanocarrier aimed at treating neurogenerative diseases.