Vittorio, Serena

University of Messina (Italy)

Serena Vittorio graduated in Medicinal Chemistry and Technology at University of Messina in March 2016. In the same year she received a post-graduate fellowship “Fondazione Prof. Antonio Imbesi” working in part at University of Messina under the supervision of Professor Laura De Luca and for nine months in the research group of Professor Thierry Langer at University of Vienna. In 2018 she started her doctoral studies at University of Messina spending six-months as visiting PhD student at the University of Vienna. Her research is focused on the application of computational approaches for the design of new therapeutic agents.


In silico modeling of small molecules as α-synuclein aggregation inhibitors


The search for a cure of Parkinson’s disease (PD) represents a challenging task in the pharmaceutical research field. To date, the
available therapies are addressed to restore dopamine levels thus reducing the motor symptoms related to PD, such as rest
tremor, bradykinesia and muscular rigidity. Recently, the inhibition of α-synuclein (α-syn) aggregation has emerged as promising
strategy to slow or halt the neurodegenerative process. The α-syn is a 140 aa presynaptic protein implicated in the regulation of
neurotransmitter release from the synaptic vesicles. In PD α-syn aggregates into toxic oligomers and fibrils forming Lewi bodies
that represent the hallmark of this neurological disorder. In order to identify new small molecules as α-syn aggregation
inhibitors, we generated a ligand-based pharmacophore model to be used as filter to virtually screen two distinct chemical
libraries: i) our in-house database CHIME 2.0 and ii) the MyriaScreen Diversity Library II. By means of this virtual screening we
selected small molecules that were tested in vitro thus leading to the identification of the 3-(cinnamylsulfanyl)-5-(4-pyridinyl)-
1,2,4-triazol-4-amine as promising hit compound for the development of new α-syn aggregation inhibitors. Therefore, few
structural modifications were carried out thus obtaining a new series of small molecules that were synthesized and tested in
order to investigate the biological profile. Finally, the binding mode of these new inhibitors was elucidated by molecular docking

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