Upon recent progress in the synthesis of biological therapeutics, a high demand for the development of novel bio-conjugates with improved stability and activity has raised. Several experimental studies have been carried out to understand how the grafting density and polymer architecture within conjugates affects the native protein’s dynamics and overall activity. However, due to the inherent limitations in the experimental characterization of bio-conjugates, chemical interactions within bio-conjugates and their effects at the atomistic scale have been less explored. In this work, we study the effects of the conjugation of 5 kDa PEG chains to bovine serum albumin (BSA) as a function grafting density and polymer architecture.<br/> <br/>First, we determined how varying the grafting density and polymer architecture affect the solvent-accessible surface area of BSA. We also explored how grafting density and PEG architecture affected PEG-BSA interactions. Then, we explored how the variation in grafting density and PEG architecture influenced the most important motions in the protein by performing principal component analyses. Along with these findings, we propose that increasing the grafting density could effectively increase PEG-BSA interactions due to steric hindrance between PEG chains when compared to low grafting density systems.<br/> <br/>We believe that this detailed study will enhance our understanding of PEG-based conjugates and provide better guidance in designing effective bio-conjugates.

Studying the effects of PEG grafting density and architecture on the shape, dynamics, and interactions of PEGylated proteins

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.