Institute of Crystallography - CNR

Development of predictive models

Application of structure- and ligand- based methodologies for the development of models able to predict the bioactivity/toxicity of small molecules. The ultimate aim is that of providing clues for the rational design of new drugs and for the risk assessment of chemicals (in compliance with the with the EU REACH regulation).

This research activity aims at developing and applying in-silico models by employing both structure- (molecular docking and molecular dynamics) and ligand-based (QSAR, 3D-QSAR) methodologies. More specifically, the models aim at predicting: i) the biological activity of small molecules resulting from their interaction with specific targets of interest; ii) side effects of drugs resulting from off-target interactions; iii) toxic effects resulting from the administration of (and/or exposure to) chemicals. A particular attention is devoted to cardiotoxicity, one of the most common side effects of drugs.

Reference works

– Creanza, T.M., Delre, P., Ancona, N., Lentini, G., Saviano, M., Mangiatordi, G.F. Structure-Based Prediction of hERG-Related Cardiotoxicity: A Benchmark Study (2021) Journal of Chemical Information and Modeling, 61 (9), pp. 4758-4770.
– Delre, P., Caporuscio, F., Saviano, M., Mangiatordi, G.F. Repurposing Known Drugs as Covalent and Non-covalent Inhibitors of the SARS-CoV-2 Papain-Like Protease (2020) Frontiers in Chemistry, 8, art. no. 594009
– Zacheo, A., Hodek, J., Witt, D., Mangiatordi, G.F., Ong, Q.K., Kocabiyik, O., Depalo, N., Fanizza, E., Laquintana, V., Denora, N., Migoni, D., Barski, P., Stellacci, F., Weber, J., Krol, S. Multi-sulfonated ligands on gold nanoparticles as virucidal antiviral for Dengue virus (2020) Scientific Reports, 10 (1), art. no. 9052.
– Spinelli, F., Giampietro, R., Stefanachi, A., Riganti, C., Kopecka, J., Abatematteo, F.S., Leonetti, F., Colabufo, N.A., Mangiatordi, G.F., Nicolotti, O., Perrone, M.G., Brea, J., Loza, M.I., Infantino, V., Abate, C., Contino, M. Design and synthesis of fluorescent ligands for the detection of cannabinoid type 2 receptor (CB2R) (2020) European Journal of Medicinal Chemistry, 188, art. no. 112037.

Principal Researcher
Other people involved