Center for Sustainable Future Technologies, Italian Institute of Technology, Via Livorno 60, 10144 Torino, Italy.
Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Via G. Giusti 9, 50121 Firenze, Italy.
Molecules. 2023 Jun 9;28(12):4660. doi: 10.3390/molecules28124660.
The study of carbon dots is one of the frontiers of materials science due to their great structural and chemical complexity. These issues have slowed down the production of solid models that are able to describe the chemical and physical features of carbon dots. Recently, several studies have started to resolve this challenge by producing the first structural-based interpretation of several kinds of carbon dots, such as graphene and polymeric ones. Furthermore, carbon nitride dot models established their structures as being formed by heptazine and oxidized graphene layers. These advancements allowed us to study their interaction with key bioactive molecules, producing the first computational studies on this matter. In this work, we modelled the structures of carbon nitride dots and their interaction with an anticancer molecule (Doxorubicin) using semi-empirical methods, evaluating both geometrical and energetic parameters.
由于其复杂的结构和化学性质，碳点的研究是材料科学的前沿领域之一。这些问题减缓了能够描述碳点化学和物理特性的固态模型的生产。最近，一些研究开始通过生产几种碳点（如石墨烯和聚合型碳点）的首个基于结构的解释来解决这一挑战。此外，氮化碳点模型将其结构确定为由六嗪和氧化石墨烯层组成。这些进展使我们能够研究它们与关键生物活性分子的相互作用，从而首次对此类问题进行了计算研究。在这项工作中，我们使用半经验方法对氮化碳点的结构及其与抗癌分子（阿霉素）的相互作用进行了建模，评估了几何和能量参数。
