Xu, Q., Chow, P. S., Xi, E., Marsh, R., Gupta, S., & Gupta, K. M. (2024). Evaluation of polymer–preservative interactions for preservation efficacy: molecular dynamics simulation and QSAR approaches. Nanoscale. https://doi.org/10.1039/d4nr02162b
Abstract:
Preservatives are critical ingredients in various pharmaceutical and consumer products. Particularly, a high efficacy preservative system is essential in enhancing the shelf-life and safety of the products. However, the development of such a preservative system heavily relies on experimental approaches. In this study, molecular dynamics (MD) simulation was complemented with quantitative structure–activity relationship (QSAR) modelling to comprehensively evaluate polymer-preservative interactions between three different polymers (polyethylene terephthalate PET, polypropylene PP, and cellulose) and a series of preservatives from the classes of aliphatic, aromatic, and organic acid. First, adsorption of preservatives on polymer surfaces was simulated in an aqueous environment. The preservatives were not adhered to hydrophilic cellulose, but most preservatives were adsorbed to PET and PP in distinct configurations. Interaction energies (IEs) between preservatives and polymers generally increase from cellulose to PP and PET. The diffusion coefficients of preservatives are dependent on polymer nature, preservative structure, and their resulting molecular interactions. Linear and low molecular weight preservatives exhibit higher diffusion coefficients in polymers. For a particular preservative, diffusion coefficients increased in the order of cellulose < PET < PP. Finally, using MD properties and molecular descriptors of preservatives, QSAR models were developed to identify key descriptors of preservatives and predict their IEs and diffusion coefficients in polymers. This study demonstrates a computational approach to identify critical materials properties and predict molecular interactions of polymer-preservative in water. Such an approach streamlines the rational selection and design of high efficacy preservative system for various pharmaceutical, food and cosmetic products. Furthermore, the integrated computational strategy also reduces trial-and-error experimental efforts, thereby accelerating the development of high efficacy preservative system.
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Funding Info:
This research / project is supported by the A*STAR-P&G - Enterprise Gap Funding
Grant Reference no. : I22D4AG003
This research / project is supported by the A*STAR - Career Development Fund
Grant Reference no. : C210812028
This research / project is supported by the National Research Foundation Singapore - SGUnited
Grant Reference no. : P20J3d1014