Thermodynamics of pillararene.guest complexation: blinded dataset for the SAMPL9 challenge

We report an investigation of the complexation between a water soluble pillararene host (WP6) and a panel of hydrophobic cationic guests (G1-G20) by a combination of H-1 NMR spectroscopy and isothermal titration calorimetry in phosphate buffered saline. We find that WP6 forms 1 : 1 complexes with K-a values in the 10(4)-10(9) M-1 range driven by favorable enthalpic contributions. This thermodynamic dataset serves as blinded data for the SAMPL9 challenge.

Automated summary

This study investigated the complexation between a water soluble pillararene host and a panel of hydrophobic cationic guests through H-1 NMR spectroscopy and isothermal titration calorimetry. The findings revealed the formation of 1:1 complexes driven by favorable enthalpic contributions, with Ka values in the 10^4-10^9 M^-1 range. This thermodynamic dataset is used as blinded data for the SAMPL9 challenge.