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Computational Molecular Medicine

Drugs are molecules able to bind with high affinity (and selectively) to target macromolecules involved in the pathological process, in order to interfere with the latter.

The ability to design drugs rationally depends on:

1 - The knowledge of pathological, cellular and molecular mechanisms involved in the disease.

2 - The identification of the macromolecules (i.e. possible drug targets) involved in pathological pathways. In fact, the biological function of proteins depends not only on the proteins themselves but also on the way they interact specifically with their cellular partners in the cell.

3 - The knowledge of the 3D structures and the functions of the macromolecules involved.

Molecular simulation can be of great help to shed light on the mechanism of cellular and molecular events leading to diseases, as well as the way such diseases are affected by the presence of drugs. Here, it is used for a variety of diseases, including AIDS, cancer and prion diseases. Molecular simulation can also assist the design of new ligands affecting such mechanisms. An effort is devoted to the molecular simulations and structural predictions of very large complexes.

Within a collaborative effort with molecular biologists and medicinal chemists, we test hypothesis based on the calculations and we design new ligands and  investigate their effect at the molecular and cellular level.