Interactions between light and matters in molecular- and nano-scales, together with the application of these interactions, have been a research focus in the field of materials science in the past two decades. In contrast, interactions between THz waves and molecular-/nano-materials are rarely investigated, except for some weak and intermolecular interactions at THz frequencies. Here, we rationally design new molecular materials which have pharmaceutical activities. We also load these drugs into biocompatible and nontoxic nano-carriers. By designing and optimizing the interactions between the nano-carriers and the drug molecules, we aim to achieve implementing a THz-triggered nano-drug-delivery system.