This title appears in the Scientific Report :
2020
Please use the identifier:
http://hdl.handle.net/2128/26976 in citations.
Please use the identifier: http://dx.doi.org/10.1016/j.ejmech.2020.112295 in citations.
In silico/in vitro screening and hit evaluation identified new phenothiazine anti-prion derivatives
In silico/in vitro screening and hit evaluation identified new phenothiazine anti-prion derivatives
Prion diseases or transmissible spongiform encephalopathies (TSEs) are a group of rare neurodegenerative disorders. TSEs are characterized by the accumulation of prions (PrPSc) that represent pathological isoforms of the physiological cellular prion protein PrPC. Although the conversion of PrPC to P...
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Personal Name(s): | Zaccagnini, Ludovica |
---|---|
Rossetti, Giulia / Tran, Thanh Hoa / Salzano, Giulia / Gandini, Annachiara / Colini Baldeschi, Arianna / Bolognesi, Maria Laura / Carloni, Paolo / Legname, Giuseppe (Corresponding author) | |
Contributing Institute: |
Jülich Supercomputing Center; JSC Computational Biomedicine; INM-9 Computational Biomedicine; IAS-5 |
Published in: | European Journal of Medicinal Chemistry European journal of medicinal chemistry, 196 196 (2020 2020) S. 112295 112295 |
Imprint: |
Amsterdam [u.a.]
Elsevier71544
2020
2020-06-01 |
DOI: |
10.1016/j.ejmech.2020.112295 |
Document Type: |
Journal Article |
Research Program: |
Computational Science and Mathematical Methods Theory, modelling and simulation |
Link: |
Published on 2020-04-08. Available in OpenAccess from 2022-04-08. |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1016/j.ejmech.2020.112295 in citations.
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520 | |a Prion diseases or transmissible spongiform encephalopathies (TSEs) are a group of rare neurodegenerative disorders. TSEs are characterized by the accumulation of prions (PrPSc) that represent pathological isoforms of the physiological cellular prion protein PrPC. Although the conversion of PrPC to PrPSc is still not completely understood, blocking this process may lead to develop new therapies. Here, we have generated a pharmacophore model, based on anti-prion molecules reported in literature to be effective in phenotypic assay. The model was used to conduct a virtual screen of commercial compound databases that selected a small library of ten compounds. These molecules were then screened in mouse neuroblastoma cell line chronically infected with prions (ScN2a) after excluding neurotoxicity. 1 has been identified as the therapeutic hit on the basis of the following evidence: chronic treatments of ScN2a cells using 1 eliminate PrPSc loaded in both Western blotting analysis and Real-Time Quaking-Induced Conversion (RT-QuIC) assay. We also proposed the mechanism of action of 1 by which it has the ability to bind PrPC and consequentially blocks prion conversion. Herein we describe the results of these efforts. | ||
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700 | 1 | |a Legname, Giuseppe |0 P:(DE-HGF)0 |b 8 |e Corresponding author | |
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