A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions.

ABSTRACT: Atomic-level understanding of the dynamic feature of host-guest interactions remains a central challenge in supramolecular chemistry. The remarkable guest binding behavior of the Cucurbiturils family of supramolecular containers makes them promising drug carriers. Among Cucurbit[n]urils, Cucurbit[8]uril (CB8) has an intermediate portal size and cavity volume. It can exploit almost all host-guest recognition motifs formed by this host family. In our previous work, an extensive computational investigation of the binding of seven commonly abused and structurally diverse drugs to the CB8 host was performed, and a general dynamic binding picture of CB8-guest interactions was obtained. Further, two widely used fixed-charge models for drug-like molecules were investigated and compared in g

SUBMITTER: Sun Z 

PROVIDER: S-EPMC10095826 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature