The opioid crisis in the United States has risen to a national emergency.  It is imperative to find ways to neutralize opioids such as fentanyls that are responsible for many fatal overdoses.  In this study, we are investigating the potential of modified cyclodextrins in selectively binding fentanyls with high affinity.  Using a combination of MM/GBSA calculations and NMR experiments we have screened several modifications at the C6-position of b-cyclodextrin.  We have found that attaching linkers at the C6 center that are aliphatic and contain a polar or charged group at the end can the enhance binding of fentanyls to the host cyclodextrin.  This combination of methods holds promise in the design of artificial receptors with high binding affinity for fentanyls.  Additionally, the simulations are able to correctly predict the specific binding orientation of the fentanyl and these finding further validated by two-dimensional Rotating frame nuclear Overhauser Effect SpectroscopY (ROESY).<br/>

Combined MM/GBSA and NMR study of fentanyl binding to modified b-cyclodextrins

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.