DFT study of the impact of functionalization on the physicochemical properties of anticancer molecules aloin and aloe-emodin

Abstract

This study, using density functional theory (DFT), explores how grafting the fullerene C60 modifies the physicochemical properties of the anticancer molecules aloin and aloe emodin. Using the B3LYP and CAM-B3LYP functionals with the 6-31G(d) basis set, we analyzed structural, electronic, and optical properties. Our calculations show that this functionalization significantly improves the solubility and nonlinear optical properties of the molecules. Moreover, it reduces their electronic gap, which increases their reactivity and electrophilic character. The resulting nanostructures have high dipole moments and static first-order hyperpolarizability. These results suggest a strong potential for advanced applications in anticancer therapy and optoelectronics.