CASMedChem

THE TOPIC

THE CASMedCHEM strategy

Inclusion complexes with cyclodextrins
BCS (Biopharmaceutical Classification System) divides drugs into four classes: (Type I = high solubility and high permeability, Type II = low solubility and high permeability, Type III = high solubility and low permeability and Type IV = low solubility and low permeability). Molecular host-guest-based systems are strategies enabling Type II molecules to behave like a Type I molecules, with a resulting increase in their oral bioavailability. A widely-used host family is the cyclodextrins (CDs).

• Prediction of CD/drug complex stability constant (log K) by a docking-based computational approach using a scoring function especially designed for the topic and resulting from analysis of CD molecular surface properties involved in the mechanisms of formation of complexes.

• Design, building and maintenance of a Web Application to share data about CDs.