First-principles study of a SiC nanosheet as an effective material for nitrosourea and carmustine anti-cancer drug delivery.

The development of novel nanosheet-based drug delivery systems requires a systematic understanding of the interactions between the drug and the nanosheet carrier under various physiological environments. In this work, we investigated electronic and quantum molecular descriptors of a SiC monolayer adsorbed with the anticancer drugs nitrosourea (NU) and carmustine (BCNU) using density functional theory (DFT). Our calculations revealed negative adsorption energies for both drugs, indicating a spontaneous and energetically favorable adsorption process.