A new tool for the rational design of methylbiotin hosts

To study the binding mode of biotin related compounds with artificial hosts, we have developed a new tool to be used as a guide to test their behaviour prior to their synthesis. In that way, we have considered a set of 23 complexes comprising biotin and urea derivatives with synthetic hosts to develop a Partial Least Squares Cross-Validated (PLS-CV) model. The data, for such a model, are the binding constants (Kb) of each complex and the interaction energies (−Emin) calculated by molecular mechanics with AMBER and OPLS force fields. The predictive power of the model has been verified.