Classification of alpha-cyclodextrins inclusion complexes into Type 1 and Type 2: a prelude to log K prediction.
Molecular Interaction Fields (MIFs) were used in combination with a small number of geometrical descriptors to separate nine alpha-CD complexes into Type 1 and Type 2, two classes, respectively, containing complexes having high log K and low log K values (stoichiometry of 1:1). Calculations were performed on the crystallographic conformations of alpha-CDs after their separation from the ligand and without minimization. The results show that the computational strategy adopted is able to distinguish Type 1 from Type 2 complexes and that it can be applied to all CD families.
Caron
Giulia
G
Dipartimento di Scienza e Tecnologia del Farmaco, Università di Torino, Via P. Giuria 9, I- 10125 Torino, Italy. giulia.caron@unito.it
Ermondi
Giuseppe
G
D002236:Carbohydrate Conformation; D003196:Computer Graphics; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D057927:Hydrophobic and Hydrophilic Interactions; D008024:Ligands; D046911:Macromolecular Substances; D008958:Models, Molecular; D013816:Thermodynamics; D047391:alpha-Cyclodextrins / Q000737:chemistry* / Q000145:classification
D008024:Ligands; D046911:Macromolecular Substances; D047391:alpha-Cyclodextrins