Plasma-based cancer treatment: Atomic level simulations. 01/10/2018 - 30/09/2021

Abstract

Cold atmospheric plasmas (CAPs) have attracted significant interest for their promising applications, particularly in cancer therapy. Understanding the anticancer activity of CAP treatment, however, still remains a key challenge. It is largely accepted that the biological effects of CAP are attributed to reactive oxygen and nitrogen species (RONS). It is suggested that CAP-generated RONS regulate key biochemical pathways within intra- and intercellular environments, inducing chemical and physical changes in cells. Yet, the underlying mechanisms are not fully understood. In this project, we aim to gain a better insight into the mechanisms of the effect of CAP on cancer cells, using atomistic simulations to investigate the interaction mechanisms of RONS with 6 different proteins, which play a vital role in cancer (treatment). We use reactive and non-reactive molecular dynamics simulations to study the CAP-induced structural and functional changes in antioxidant, transmembrane and cell-surface proteins, as well as the subsequent effects on their protecting, transporting and binding properties, which will eventually result in cancer cell death.

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Atomic scale modeling for plasma cancer treatment. 01/10/2015 - 30/09/2018

Abstract

The application of cold atmospheric plasmas (CAPs) in medicine is increasingly gaining attention in recent years and is becoming one of the main topical areas of plasma research. The effective use of CAPs, however, is strongly dependent on the understanding of the underlying processes, both in the plasma and more importantly in the contact region of plasma with the living cells. In order to accurately control the processes occurring at the surface of the bio-organisms, there is a strong need to deeply investigate the exact interaction mechanisms of the plasma-generated species with biochemically relevant structures. This still remains a big challenge. Computer simulations may provide fundamental atomic level insight into the processes occurring at the surface of living cells, which is difficult or even impossible to obtain through experiments. Thus, in this project, I envisage to use atomistic simulations to investigate the interaction mechanisms of reactive plasma species with biomolecules, which play a crucial role in cancer (treatment), to better understand the underlying mechanisms of plasma oncology. For this purpose I will use reactive molecular dynamics as well as density functional based tight binding simulations. Specifically, I aim to determine whether plasma-induced reactive species can react and modify the biomolecular structure (or conformation) and change its function, which can eventually lead to cancer cell death (i.e., apoptosis).

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