Enhancing the drug delivery efficacy of nanodiamond (C20H22): A DFT-based study of doxorubicin and melphalan interaction on pristine and doped surfaces

Abstract

In this study, density functional theory calculations were conducted to investigate the interaction and electronic properties of two anti-cancer drugs, doxorubicin and melphalan, using pristine and Cr-doped nanodiamonds. The interaction energies of doxorubicin and melphalan onto pristine nanodiamond were calculated to be −259.584 kJ/mol and −251.286 kJ/mol, respectively, indicating an exothermic process. Doping the nanodiamond with Cr enhanced the interaction, with energies of −297.786 kJ/mol for doxorubicin and −286.694 kJ/mol for melphalan. Chemical hardness, highest occupied molecular orbital, and lowest unoccupied molecular orbital analysis showed that both doped complexes with Cr were relatively soft, with nanodiamond-doxorubicin being softer than nanodiamond-melphalan. The high dipole moment of doped nanodiamond-Cr-doxorubicin 9.979 Debye compared to nanodiamond-doxorubicin 3.989 Debye suggests that doped nanodiamond-doxorubicin is more interaction. Thermodynamic calculations revealed the spontaneity and stability of these complexes. Overall, the results demonstrate the enhanced drug loading capacity of Cr-doped nanodiamonds and their potential as drug delivery carriers for doxorubicin and melphalan.