Rhein (C15H8O6), a natural hydroxyanthraquinone compound widely found in traditional Chinese medicinal herbs, exhibits a range of pharmacological activities due to its unique planar structure, including anticancer, anti-inflammatory, antimicrobial, and anti-Alzheimer’s disease effects. This study employed density functional theory to comprehensively analyze the reactive sites of the rhein molecule using various theoretical methods, including: localized orbital locator (π-electron), Mulliken charges, electrostatic potential, atomic local ionization energy, and dual descriptor. This study not only provides a molecular-level mechanism for understanding the bioactivity of rhein but also offers theoretical guidance for the development of novel rhein derivatives to enhance their biological activities.
Li et al. (Mon,) studied this question.