The Fatty Acid Amide Hydrolase is a key membrane protein involved in the control of pain, cancer and immune diseases. By using molecular dynamics techniques, including free energy methods and ab-initio MD, flanked by estensive analyses using Bayesian statistics and Machine Learning, I have clarified the mechanisms of lipid selection and degradation in the enzyme, with significant insights for the discovery of targeting drugs.
- Eur. J. Med. Chem. 2015, 91, pp 15-26
- J. Phys. Chem. B. 2015, 119, pp 789–801
- J. Chem. Theory. Comput. 2013, 15, pp 1202-1213
- J. Med. Chem. 2011, 54, pp 6612–6623
Density Functional Theory for Solar Cells technology
Solar cells are the energy revolution of the 21th century, converting solar energy in electricity. By using Density Functional Theory (DFT), I have characterised the atomistic and electronic structure nature of hybrid organic-inorganic perovskites, novel materials for solar cells technology. Our outcomes have been integrated with the experiments of the lab of Prof. M, Graetzel for developing more efficient solar cells technologies.
Read more: J. Phys. Chem. C. 2017, 121, 23886–23895.
A duel with pain: multi-target drug discovery
Multi-target drug discovery is promising for the development of innovative drugs. By applying molecular simulations and free energy methods, I have clarified the mechanism of action of ARN2508, a novel anti-inflammatory agent that inhibits both the Fatty Acid Amide Hydrolase (FAAH) and the cyclooxygenase (COX) enzymes. With this research, we provide the basis of dual inhibition for anti-inflammatory treatments.
Read more: ChemMedChem 2016, 11, pp 1252 –1258
My initial work has been focused on the development of methods for the prediction – based on the Karplus and Altona models – of NMR coupling constants (3JC-H), which are of key importance for the structural elucidation of bioorganic and pharmaceutically relevant compounds. Based on Density Functional Theory (DFT), I have formally derived a general 3JC-H prediction equation, which is used as a support to NMR experiments for the structural elucidation of organic compounds.
Read more: J. Org. Chem., 2010, 75, pp 1982–1991