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Nogara PA, Orian L, Rocha JBT. The Se. Comput Toxicol. 2020;15:100127doi: 10.1016/j.comtox.2020.100127.
Nogara, P. A., Orian, L., & Rocha, J. B. T. (2020). The Se. Computational toxicology (Amsterdam, Netherlands), 15100127. https://doi.org/10.1016/j.comtox.2020.100127
Nogara, Pablo Andrei, et al. "The Se." Computational toxicology (Amsterdam, Netherlands) vol. 15 (2020): 100127. doi: https://doi.org/10.1016/j.comtox.2020.100127
Nogara PA, Orian L, Rocha JBT. The Se. Comput Toxicol. 2020 Aug;15:100127. doi: 10.1016/j.comtox.2020.100127. Epub 2020 Jun 09. PMID: 32572387; PMCID: PMC7280828.
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Comput Toxicol. 2020 Aug;15:100127. doi: 10.1016/j.comtox.2020.100127. Epub 2020 Jun 09.

The Se.

Computational toxicology (Amsterdam, Netherlands)

Pablo Andrei Nogara, Laura Orian, João Batista Teixeira Rocha

Affiliations

  1. Departamento de Bioquímica e Biologia Molecular, Universidade Federal de Santa Maria (UFSM), Santa Maria 97105-900, RS, Brazil.
  2. Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via Marzolo 1, 35131 Padova, Italy.

PMID: 32572387 PMCID: PMC7280828 DOI: 10.1016/j.comtox.2020.100127

Abstract

Organoselenium compounds present many pharmacological properties and are promising drugs. However, toxicological effects associated with inhibition of thiol-containing enzymes, such as the δ-aminolevulinic acid dehydratase (δ-AlaD), have been described. The molecular mechanism(s) by which they inhibit thiol-containing enzymes at the atomic level, is still not well known. The use of computational methods to understand the physical-chemical properties and biological activity of chemicals is essential to the rational design of new drugs. In this work, we propose an

© 2020 Elsevier B.V. All rights reserved.

Keywords: DFT calculations; Docking; In silico analysis; Porphobilinogen synthase; Protein homology modeling

Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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