Thermodynamics of Pillararene•Guest Complexation: Blinded Dataset for the SAMPL9 Challenge.

ABSTRACT: 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 ¹H NMR spectroscopy and isothermal titration calorimetry in phosphate buffered saline. We find that WP6 forms 1:1 complexes with K_a values in the 10⁴ - 10⁹ M^-1 range driven by favorable enthalpic contributions. This thermodynamic dataset serves as blinded data for the SAMPL9 challenge.

SUBMITTER: Deng CL 

PROVIDER: S-EPMC8896905 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature