Dft Insight into M@B40 (M=Au, Ag, Cu, Zn, Pt) Metal-Borospherene as Melphalan Anticancer Drug Nanocarriers

In the present study, density functional theory (DFT) calculations were performed to investigate the interactions of the anticancer drug melphalan (MP) with B40 fullerenes as well as M@B40 fullerenes (M = Au, Ag, Cu, Zn, Pt). The results indicate that the drug interacts significantly with the fullerene in the gas and water phases. Specifically, in the aqueous phase, metal doping exhibits significantly greater adsorption energy, and the adsorption energy of drugs on M@B40 metal fullerenes is greater than that of bare B40 fullerenes. The electrostatic potential diagram and the electron density difference diagram show that the interaction is the charge-transfer type and occurs from the drug to the fullerene. The simultaneous adsorption of six MP molecules onto the fullerenes indicates the high capacity of these systems to host MP drugs.

Keywords: B40 fullerene, DFT calculations, melphalan, Drug delivery, Adsorption

Suggested Citation: Suggested Citation

Tang, Dian-yong and Luo, Yafei and Guo, Liyang and Chen, Changqi and Zuo, Ke, Dft Insight into M@B40 (M=Au, Ag, Cu, Zn, Pt) Metal-Borospherene as Melphalan Anticancer Drug Nanocarriers. Available at SSRN: https://ssrn.com/abstract=5236001 or http://dx.doi.org/10.2139/ssrn.5236001