In Silico Prediction of the Toxic Potential of Neuroprotective Bifunctional Molecules Based on Chiral N-Propargyl-1,2-amino Alcohol Derivatives

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Ramos Alonso, Eva and Lajarín Cuesta, Rocío and Arribas, Raquel L. and García Frutos, Eva M. and González Lafuente, Laura and Egea, Javier and Ríos, Cristóbal de los and Romero Martínez, Alejandro (2021) In Silico Prediction of the Toxic Potential of Neuroprotective Bifunctional Molecules Based on Chiral N-Propargyl-1,2-amino Alcohol Derivatives. Chemical Research in Toxicology, 34 (5). pp. 1245-1249. ISSN 0893-228X

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Official URL: https://doi.org/10.1021/acs.chemrestox.0c00519



Abstract

N-Propargylamines are useful synthetic scaffolds for the synthesis of bioactive molecules, and in addition, they possess important pharmacological activities. We obtained several neuroprotective molecules, chiral 1,2-amino alcohols and 1,2-diamines, able to reduce by almost 70% the rotenone and oligomycin A-induced damage in SH-SY5Y cells. Furthermore, some molecules assessed also counteracted the toxicity evoked by the Ser/Thr phosphatase inhibitor okadaic acid. Before extrapolating these data to preclinical studies, we analyze the molecules through an in silico prediction system to detect carcinogenicity risk or other toxic effects. In light of these promising results, these molecules may be considered as a lead family of neuroprotective and relatively safe compounds.


Item Type:Article
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CRUE-CSIC (Acuerdos Transformativos 2021)

Uncontrolled Keywords:Anatomy, Toxicology, Peptides and proteins, Nervous system diseases, Molecules, Cells
Subjects:Medical sciences > Pharmacy > Pharmacology
Medical sciences > Pharmacy > Toxicology
ID Code:69284
Deposited On:17 Dec 2021 12:04
Last Modified:18 Feb 2022 11:02

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