Nanoparticle-Mediated ROS Redox Homeostasis for Enhanced Therapeutic Efficiency in Periodontal Disease

This paper studies nanoparticle molecules used in the treatment of dental inflammation caused by periodontal pathogens. Photodynamic Therapy(PDT) uses a nano-scaled photosensitizer, oxygen, and light of a determined frequency for the treatment of gingivitis. The clinical method is limited by the conflict between hypoxia, which is inherent to the affected cells, and the O2-dependent ROS production mechanism. And the clinical treatment is a popular modality due to its minimal invasiveness and low cost. Normally, reactive oxygen species(ROS) that destroy normal cells around the gingiva also kill the germs or cells affected by periodontal pathogens due to the destructive properties of PDT. 

We study how the ROS generated from the NPs can induce targeted cell death by adjusting the light frequencies in the photodynamic therapy process. Cytotoxic ROS-generating nanoparticles are modeled to assess their thermodynamic efficiencies since the ROS target and destroy infected cells through inducing apoptosis or necrosis. 

In this paper, open-source molecular editing programs equipped with an auto-optimization feature that is able to calculate the theoretical values of a molecule’s physicochemical properties are used to model the nano-scaled compounds. The program enables us to build virtually any biochemical compounds and will find the thermodynamic stability(kJ/mol) and the activity of the compounds that are determined by the metrics of Dipole Moment(DM, Debye) and Electrostatic potential maps(EPMs).