Computational Investigation of Interactions between Carbon Nitride Dots and Doxorubicin

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.

Automated summary

The study of carbon dots is at the forefront of materials science. The production of solid models that accurately describe the chemical and physical features of carbon dots has been slow due to their complexity. Recent advancements have addressed this challenge by providing structural-based interpretations for different types of carbon dots. Computational studies on the interaction between carbon dots and bioactive molecules have also been conducted. In this work, the structures of carbon nitride dots and their interaction with an anticancer molecule (Doxorubicin) were modeled and evaluated using semi-empirical methods.