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Molecular design

In the DF are active several research groups that work on the design of novel drugs by exploiting molecular simulation techniques and/or NMR. The used methods include semi-empirical and ab-initio calculation, molecular docking, virtual screening, molecular dynamics and NMR.

Research groups:

  • (MedChem) The Study of tumoral and neurodegenerative diseases using virtual screening, molecular docking and molecular dynamics techniques is performed.
  • (Drug Discovery Lab) The "Drug Discovery" Laboratory is focused on the application of molecular simulation techniques both to the identification of molecules of therapeutic interest, and to the interpretation of their interaction with the respective targets. We employ several bioinformatic and computational approaches that allow the construction and use of models of molecules and molecular complexes of variable sizes, from small organic molecules to fully solvated ligand/protein complexes. In addition to the basic molecular modeling methods (founded on molecular mechanics and quantum mechanics), approaches specifically directed to the design or identification of lead compounds, such as pharmacophore construction, molecular docking and virtual screening are employed. Specifically, our researches are related to variety of therapeutic fields, such as cancer, inflammation, diabetes and rare diseases (Friedreich's ataxia).
  • (NeaCADD) The NeaCADD group is active in the field of computational techniques applied to drug design. In particular, NeaCADD expertise is in the field of investigation of drug mechanism of action at the molecular level, and is particularly focused on: i) how drug can affect protein functions interfering with protein conformation and/or protein-protein interaction; ii) the role of metallobiology in diseases and drug mechanism of action; iii) natural compounds as leads for drug-design. Particular emphasis is given to the study of the mechanisms of anticancer agent resistance and to the identification of new antimalarial drugs (NeaCADD represents the University of Naples Federico II in the Italian Interuniversity Center for Malaria Research, CIRM).

Partecipants:

  • Jussara Amato
  • Bruno Catalanotti
  • Caterina Fattorusso
  • Concetta Giancola
  • Mariateresa Giustiniano
  • Isabel Maria Gomez Monterrey
  • Valeria La Pietra
  • Antonio Lavecchia
  • Vittorio Limongelli
  • Luciana Marinelli
  • Ettore Novellino
  • Carmine Ostacolo
  • Bruno Pagano
  • Marco Persico
  • Antonio Randazzo
  • Mariano Stornaiuolo