Molecular insights into cold plasma-derived reactive oxygen and nitrogen species and their role in food protein oxidation

In recent years, cold atmospheric plasma (CAP) has gained considerable attention as an emerging non-thermal food processing method, but its interaction with food proteins remains poorly understood. Plasma-generated reactive oxygen and nitrogen species (RONS), such as hydroxyl radicals (•OH), superoxide (O 2 • - ), singlet oxygen ( 1 O 2 ), hydrogen peroxide (H 2 O 2 ), ozone (O 3 ), nitric oxide (NO•), nitrogen dioxide (NO 2 •), and peroxynitrite (ONOO − ), can induce residue-specific oxidative modifications in food proteins. These modifications primarily target amino acids and may impact protein conformation, intermolecular interactions, aggregation behavior, digestibility, and techno-functional properties, all of which can affect food quality and nutritional value. Nevertheless, prevalent experimental methods offer limited insight into the transient interactions between RONS and proteins, as well as the specific reaction mechanisms involved. This review highlights advanced computational techniques such as molecular dynamics simulations, reactive molecular dynamics, quantum mechanics/molecular mechanics, and machine learning-assisted modeling as emerging instruments for elucidating protein-RONS interactions at spatial and temporal scales that are challenging to examine through traditional experimental approaches. By integrating insights from plasma-generated RONS chemistry, protein oxidation mechanisms, and predictive computational modeling, this review aims to foster a deeper understanding of plasma-assisted food processing, enhancing control over protein quality and functionality.