石墨烯
密度泛函理论
化学
药物输送
纳米材料
氧化物
纳米结构
纳米技术
计算化学
材料科学
有机化学
标识
DOI:10.1016/j.comptc.2023.114371
摘要
This research was carried out to examine nanomaterials for the delivery of a Lenalidomide (LND) anticancer agent. LND has primarily been used to treat cancer patients. To this point, the drug distribution of LND was evaluated in this study using two typical nanostructure models, graphene (G) and graphene oxide (GOx). To obtain the necessary findings of singular and interacting models, density functional theory (DFT), density functional tight binding theory (DFTB+), Monte Carlo (MC), and Molecular Dynamic (MD) calculations were conducted. For the studied model systems, stabilized structures and associated electronic features were assessed. Formation possibilities for both LND@G and LND@GOx complex models were discovered, and the associated complex interactions were studied using features of the quantum theory of atoms in the molecule (QTAIM). Variations in the levels of frontier molecular orbitals also suggested the interaction of LND with G and GOxstructures. As a result, the obtained results showed that the studied complex models of LND@G and LND@GOx were suitable for carrying out the desired drug delivery processes using acceptable nano-based surfaces as carriers.
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