DFT study of the therapeutic potential of phosphorene as a new drug-delivery system to treat cancer

In this study, the therapeutic potential of phosphorene as a drug-delivery system for chlorambucil to treat cancer was evaluated. The geometric, electronic and excited state properties of chlorambucil, phosphorene and the phosphorene–chlorambucil complex were evaluated to explore the efficiency of phosphorene as a drug-delivery system. The nature of interaction between phosphorene and chlorambucil is illustrated through a non-covalent interaction (NCI) plot, which illustrated that weak forces of interaction are present between phosphorene and chlorambucil. These weak intermolecular forces are advantageous for an easy offloading of the drug at the target. Frontier molecular orbital analysis revealed that charge was transferred from chlorambucil to phosphorene during excitation from the HOMO to LUMO. The charge transfer was further supplemented by charge-decomposition analysis (CDA). Excited-state calculations showed that the λ(max) was red-shifted by 79 nm for the phosphorene–chlorambucil complexes. The photo-induced electron-transfer (PET) process was observed for different excited states, which could be well explained visually based on the electron–hole theory. The photo-induced electron transfer suggests that a quenching of fluorescence occurs upon interaction. This study confirmed that phosphorene possesses significant therapeutic potential as a drug-delivery system for chlorambucil to treat cancer. This study will also motivate further exploration of other 2D materials for drug-delivery applications.