| Full text | |
| Author(s): |
Matos dos Santos, Carlos E.
[1, 2]
;
de Paiva, Fernanda C. R.
[2]
;
Dorta, Daniel Junqueira
[3]
;
de Oliveira, Danielle Palma
[1]
Total Authors: 4
|
| Affiliation: | [1] Univ Sao Paulo, Sch Pharmaceut Sci Ribeirao Preto, Ribeirao Preto, SP - Brazil
[2] Altox Ltda, Sao Paulo, SP - Brazil
[3] Univ Sao Paulo, Fac Philosophy Sci & Letters Ribeirao Preto, Dept Chem, Ribeirao Preto, SP - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | Journal of Molecular Structure; v. 1246, DEC 15 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
A computational investigation into pregabalin lactamization has been recently published, confirming that the reaction depends on pH and allowing a reasonable pathway for the formation of the impurity pregabalin lactam (prega-L) to be proposed. However, without proof or regulatory criteria, that investigation assumed that the impurity pregabalin lactam (prega-L) has high toxicity potential, which is worrisome. The present communication reports on the preliminary assessment of the prega-L toxicity by computational methods. The principles outlined in the ICH guidance M7 are followed, and statistics-and rule based methodologies ( in silico models) are used; the mutagenicity potential is considered as endpoint, and implications for qualifying this impurity in drug substances and/or drug products are discussed. (c) 2021 Elsevier B.V. All rights reserved. (AU) | |
| FAPESP's process: | 16/08322-5 - Virtual InSilicoTox: platform for in silico toxicological screening in real-time and interface with virtual laboratory as an alternative method to animal using |
| Grantee: | Carlos Eduardo Matos dos Santos |
| Support Opportunities: | Research Grants - Innovative Research in Small Business - PIPE |