Development of New Bioorthogonal Reactions Based on Rational Computational Design

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Bioorthogonal chemistry makes in situ modification of biomacromolecules possible, opening avenues to study cellular processes without disruption of the living organisms. This interdisciplinary project combines theoretical, synthetic and mechanistic research work to develop new bioorthogonal reactions. It will result in the development of a new set of reagents designed for use in later biological studies. A major obstacle of in vivo applications of bioorthogonal reactions is the limited robustness of the employed reaction partners in the presence of biogenic nucleophiles. In this project, we aim to discover a combination of computational and spectroscopic methods to predict the stability of the reagents that are commonly used in bioorthogonal reactions. Special attention will be given to the development of visible light-induced bioorthogonal reactions, as not much progress was made in this field so far, and such reactions are of utmost interest for the selective labeling of biomacromolecules.