Team 1: Modeling of Biological Systems

Team Leader: Dr. MERABET Nora

Molecular modeling has become a very powerful tool in modern research. The importance of the information obtained with molecular modeling can be measured by the requirement of certain pharmaceutical laboratories to accompany in vivo and in vitro tests with "in computing" tests for biologically active systems.

In our research we will focus on cyclodextrin molecules, these molecules have cavities in which guest molecules can be included by forming stable species without the establishment of covalent bonds. The stability of the systems is ensured solely by intermolecular interactions.

Molecular modeling will allow us to propose geometric models to these inclusion complexes, to calculate their physicochemical properties, measure biological activity and determine the intermolecular interactions between the atoms of the cyclodextrin and the guest molecule. Finally, we will be able to predict geometric models with the best properties and the most efficient biological activity.