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Computer-aided Drug Design Lab  

Permanent staff: Prof. Giovanni Grazioso
Research associates: Dr. Enrico Fassi (PhD student)
The main objective of the research carried out in the "Computer-aided Drug Design Lab" concerns the application of computational methods in the design of pharmacologically active molecules. In particular, through molecular modeling techniques such as: i) Molecular Dynamics, ii) the enhanced-sampling methods (i.e, metadynamics and umbrella sampling), iii) the application of the MM-PBSA method for the estimation of the binding free energy, iv) the virtual screening of ligand library by docking calculations on the ligand binding sites of macromolecules (enzymes or membrane receptors), iv) the study of the conformational and energetic properties of small molecules, peptides, peptidomimetics and small-molecules capable of interacting with biological targets involved in diseases such as malaria, cancer, cardiovascular diseases and bacterial resistance. Theoretical studies are always validated through the synthesis (or purchase) and evaluation of the biological activity of the designed compounds. To this end, we are supported by the scientific collaboration with experts in organic synthesis and pharmacology who share with us the same projects. Furthermore, the binding affinity of the most promising compounds is measured through microscale thermophoresis (MST) experimental assays.
National and international scientific collaborations:
The CADD laboratory collaborates with researchers belonging to the following international and national scientific structures: Research Institute in Biomedicine (IRB) of Bellinzona (CH), the National Research Council (CNR) of Milan, the Universities of Milan, Modena and Reggio Emilia, and Siena.

The list of scientific publications produced by the Computer-aided Drug Design Lab can be reached at the following link: https://orcid.org/0000-0002-3261-9356/print.

ERC panel: PE5_18 Medicinal Chemistry.

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