Combining computational tools and experimental studies towards endocrine disruptors mitigation: A review of biocatalytic and adsorptive processes.

Autor: Silva MC; Department of Natural Sciences (DCNAT), Federal University of São João del-Rei, São João del Rei, Brazil. Electronic address: crisiria@ufsj.edu.br., de Castro AA; Department of Chemistry, Federal University of Lavras, Lavras, Brazil., Lopes KL; Department of Natural Sciences (DCNAT), Federal University of São João del-Rei, São João del Rei, Brazil., Ferreira IFL; Department of Natural Sciences (DCNAT), Federal University of São João del-Rei, São João del Rei, Brazil., Bretz RR; Department of Natural Sciences (DCNAT), Federal University of São João del-Rei, São João del Rei, Brazil., Ramalho TC; Department of Chemistry, Federal University of Lavras, Lavras, Brazil; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech Republic.
Jazyk: angličtina
Zdroj: Chemosphere [Chemosphere] 2023 Dec; Vol. 344, pp. 140302. Date of Electronic Publication: 2023 Oct 01.
DOI: 10.1016/j.chemosphere.2023.140302
Abstrakt: The endocrine disruptors (EDCs) are an important group of emerging contaminants, and their mitigation has been a huge challenge due to their chemistry complexity and variety of these compounds. The traditional treatments are inefficient to completely remove EDCs, and adsorptive processes are the major alternative investigated on their removal. Also, the use of EDCs degrading enzymes has been encouraged due to ecofriendly approach of biocatalytic processes. This paper highlights the occurrence, classification, and toxicity of EDCs with special focus in the use of enzyme-based and adsorptive technologies in the elimination of EDCs from ambiental matrices. Numerous prior reviews have focused on the discussions toward these technologies. However, the literature lacks theoretical discussions about important aspects of these methods such as the mechanisms of EDCs adsorption on the adsorbent surface or the interactions between degrading enzymes - EDCs. In this sense, theoretical calculations combined to experimental studies may help in the development of more efficient technologies to EDCs mitigation. In this review, we point out how computational tools such as molecular docking and molecular dynamics have to contribute to the design of new adsorbents and efficient catalytic processes towards endocrine disruptors mitigation.
Competing Interests: Declaration of competing interest 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.
(Copyright © 2023 Elsevier Ltd. All rights reserved.)
Databáze: MEDLINE
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