From developing antidotes such as Naloxone to treat overdose cases to placing strict controls on their illicit production, a global approach has been established to combat the fentanyl class of synthetic opioids. In our lab, we have focused on assessing carbohydrate-based scaffolds known as cyclodextrins (CDs) for their ability to form inclusion complexes with fentanyl and use them as starting platforms for further antidote development. Several CDs were initially screened and identified computationally using molecular dynamic simulations (MD) and Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) methods to estimate the free energy of binding of the inclusion complex. Herein, we present our latest assessment of modified <i>b</i>-CDs by computational means. In addition, these CD candidates have been assessed using <i>in vitro</i> assays aimed at evaluating the potential toxicity of the chosen CDs, and include assays that are evaluating both cellular toxicity and hemolytic activity.

Initial in vitro and in silico assessments of cyclodextrins as viable constructs for fentanyl capture

ACS Fall 2020 Virtual Meeting

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