A combined in silico strategy to describe the variation of some 3D molecular properties of ?-cyclodextrin due to the formation of inclusion complexes
A powerful in silico strategy based on the combined use of two computational tools (MLP and MIFs) able to calculate and visualize 3D molecular fields can give useful information about surface properties of macromolecules involved in the mechanisms of formation of complexes. In particular, this study investigated the variation in polar/hydrophobic pattern induced on the ?-CD alone (i.e. =without the ligand) by the inclusion of four ligands having different lipophilicities and small size. Results indicate that, in the presence of guests with logP>0, the hydrophobicity of ?-CD increases in the cavity and its surroundings on the primary face.
in silico ?-cyclodextrin inclusion complexes mlp mif molecular fields hydrophobicity lipophilicity