Chiral Recognition of Butylone by Methylated β-Cyclodextrin Inclusion Complexes: Molecular Calculations and Two-Level Factorial Designs.

ABSTRACT: The integration of molecular docking and AM1 calculations has elucidated the complexation behavior of butylone enantiomers with methylated β-cyclodextrin derivatives. Our study reveals that butylone can adopt two distinct conformations within the β-cyclodextrin cavity, with one conformation being preferentially stabilized due to its favorable binding energy. This conformation preference is influenced by the methylation at the O2, O3, and O6 positions of β-cyclodextrin, which significantly affects complex stability and solvation properties. Factorial design analysis further highlights the critical role of these methylation sites in modulating the complexation energies. The heptakis(2,6-di-O-methyl)-β-cyclodextrin and heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin exhibit distinct

SUBMITTER: Lawtrakul L 

PROVIDER: S-EPMC11755146 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature