Encapsulation of dopamine within SU-101: insights by computational chemistry

Encapsulating and protecting dopamine from oxidation is a difficult challenge. We propose to use SU-101 BioMOF as a dopamine host, where we study different adsorption scenarios by a robust computational approach. Our results show that dopamine encapsulation is feasible with the formation of non-covalent interactions within the SU-101 pores. These computational results have been corroborated experimentally. Computational and experimental results indicate that dopamine is successfully encapsulated within SU-101. The dopamine interaction with SU-101 is governed by: non-conventional hydrogen bonds and coordinately unsaturated metal Bi( iii ) sites.