Density Functional Study of the adsorption behavior of 6-mercaptopurine on Primary, Si, Al and Ti doped C60 fullerenes.

[Display omitted] • The geometric structures and vibration attribution analysis of 6MP, C60 and C59-X (X = Si, Al, Ti) were optimized by DFT B3LYP/6-311G(d,p) method. • The geometric structures of C60-6MP and C59-X-6MP(X = Si, Al, Ti) complexes were optimized by DFT B3LYP-D3(BJ)/6-311G(d,p) method. • The binding energies of C60-6MP and C59-X-6MP(X = Si, Al, Ti) complexes were calculated using DFT M06-2X-D3/6-311+G(2d,p) method. • The solvation energies of C60-6MP and C59-X-6MP(X = Si, Al, Ti) complexes were calculated using DFT M05-2X/ 6-31G (d) method. • Use Multiwfn software to do topological analysis of Atoms-in-molecules (AIM) of the complexs. C60 fullerenes are often used as drug carriers because of their unique geometric structure and electronic properties. To investigate whether C60 fullerenes can be used as a drug delivery system for 6-mercaptopurine (6MP), we calculated the binding energy and the solvation energy of C60-6MP complexe using density functional theory (DFT). In order to explore whether doping atoms with different properties can change the adsorption performance of 6MP on C60, we replaced one carbon atom of C60 with three different atoms of Si, Al and Ti. The results showed that the binding energy of C59-X-6MP(X = Si, Al, Ti) complexes are higher than C60-6MP complexe, and the solvation energy are lower, which indicating that doping can improve the drug delivery characteristics of C60 to make it easier to release the drug. In addition, in different atom doped fullerenes, the doped transition metal Ti fullerene is more suitable as 6MP carrier. This study provides a theoretical basis for the design of 6MP anticancer drugs in the future. [ABSTRACT FROM AUTHOR]