摘要： Biodegradable MnO2 nanoscaffolds have recently been designed for advanced stem cell therapy. These nanomaterials strongly bind extracellular matrix proteins and effectively deliver therapeutic molecules, which significantly enhance stem cell survival and neuronal differentiation both in vitro and in vivo. In this work, we combine molecular dynamics simulations, density functional theory calculations and UV-Vis spectroscopy experiments to examine the selectivity and efficiency of a MnO2 nanosheet in adsorbing neurogenic drugs. To uncover the fundamental principles governing the drug loading process, we have systematically examined a series of model aromatic and alkyl compounds with characteristic functional groups and demonstrated that molecular adsorption on the MnO2 nanosheet results from an interplay of dispersion, electrostatic and charge transfer interactions. We have then proposed a metric that efficiently predicts the qualitative adsorption affinity of a guest molecule on the MnO2 nanosheet based on its structural and chemical features, which will facilitate the experimental screening of proper adsorbates for efficient molecular delivery and aid the development of MnO2-based nanoscaffolds for biomedical applications.