OVERVIEW: Computer-aided drug design techniques are applied to study both viral targets and host factors involved in a range of viral diseases. Using computational methods, novel small molecules able to interfere with these targets are designed, then synthesised and evaluated in different enzymatic and cell-based assays, with the aim to develop novel, safe, and selective treatment strategies for a range of important human pathogens.
PROJECT OUTCOMES: Novel small-molecule scaffolds are identified as promising hit and lead molecules for further development into new antiviral therapies.
AFFILIATED STAFF: Dr Marcella Bassetto
RESEARCH CENTRES/GROUPS: Rega Institute for Medical Research, Leuven Belgium, Institut für Mikrobiologie der Bundeswehr, Munich, Germany, Utah State University, USA
COLLABORATIVE/ENGAGEMENT OPPORTUNITIES: We are always open to establish new collaborations with biologists, virologists and fellow medicinal chemists to explore new targets and strategies to identify novel antiviral agents.
PUBLICATIONS:
Ferla, S., Manganaro, R., Benato, S., Paulissen, J., Neyts, J., Jochmans, D., Brancale, A., Bassetto, M. 2020 Rational modifications, synthesis and biological evaluation of new potential antivirals for RSV designed to target the M2-1 protein. Bioorganic & Medicinal Chemistry 28, 8, 115401; doi: 10.1016/j.bmc.2020.115401.
Giancotti, G., Rigo, I., Pasqualetto, G., Young, M., Neyts, J., Rocha-Pereira, J., Brancale, A., Ferla, S., Bassetto, M. 2019 A new antiviral scaffold for human norovirus identified with computer-aided approaches on the viral polymerase. Scientific Reports, 9, 1; doi: 10.1038/s41598-019-54903-7.
Giancotti, G., Cancellieri, M., Balboni, A., Giustiniano, M., Novellino, E., Delang, L., Neyts, J., Leyssen, P., Brancale, A., Bassetto, M. 2018 Rational modifications on a benzylidene-acrylohydrazide antiviral scaffold, synthesis and evaluation of bioactivity against Chikungunya virus. European Journal of Medicinal Chemistry, 149, 56-68. doi: 10.1016/j.ejmech.2018.02.054
Ferla, S., Netzler, N., Ferla, S., Veronese, S., Tuipulotu, D., Guccione, S., Brancale, A., White, P., Bassetto, M. 2018 In silico screening for human norovirus antivirals reveals a novel non-nucleoside inhibitor of the viral polymerase. Scientific Reports, 8, 1; doi: 10.1038/s41598-018-22303-y.
Bassetto, M., Leyssen, P., Neyts, J., Yerukhimovich, M., Frick, D., Brancale, A. 2016 Computer-aided identification, synthesis and evaluation of substituted thienopyrimidines as novel inhibitors of HCV replication. European Journal of Medicinal Chemistry, 123, 31-47; doi: 10.1016/j.ejmech.2016.07.035.
PROJECT CONTACT: marcella.bassetto@swansea.ac.uk