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Using computer tools for the evaluation of biodegradability, toxicity, and activity on the AT1 receptor of degradation products identified in the removal of valsartan by using photo-electro-Fenton process

  • Advanced Oxidation/Reduction Technologies: An Perspective from Iberoamerican Countries
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Abstract

This work deals with the theoretical approach of biodegradability, lipophilicity, and physiological activity of VAL and four degradation products (DPs) detected after 20 min of the photo-electro-Fenton (PEF) process. The biodegradability calculation, taking into account the change in the theoretical oxygen demand, showed that the four DPs had a more negative value than VAL, indicating that they are more susceptible to oxidation. However, these results do not imply more accessible biotransformation pathways than VAL, as observed using the EAWAG-BBD program, through which neutral biotransformation pathway prediction for VAL and DPs was made. Subsequently, by calculating the theoretical lipophilicity of the molecules (log P), the theoretical toxicity of the DPs was proposed, where the DPs had log P values between 1 and 3, lower values than those of VAL (log P = 4), indicating that DPs could be less toxic than the original compound (VAL). Both results suggest that VAL degradation (by photo-electro-Fenton process proposed) yields a positive effect on the environment. Finally, when molecular dynamic simulations were carried out, it was observed that DP1, DP2, and DP3 maintained similar interactions to those of VAL with the binding site of the AT1R. DP4 did not show any interaction. These results indicated that, despite the presence of DPs, generated after 20 min of the treatment, they could not exert a physiological activity in any organism the same way that does VAL.

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All data generated or analyzed during this study are included in this published article (and its supplementary information files).

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Acknowledgement

The authors thank MINCIENCIAS COLOMBIA (formerly known as COLCIENCIAS) for funding through project No. 123384467057 (contract 818-2019 - Call 844-2019).

Funding

This work was funded by the MINCIENCIAS COLOMBIA (formerly known as COLCIENCIAS) through project no. 123384467057 (contract 818-2019 - Call 844-2019).

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Paula Espinosa-Barrera: conceptualization, methodology, formal analysis, writing-original draft, writing-review &and editing.

Carlos Delgado-Vargas: methodology, formal analysis, writing-original draft, writing-review and editing.

Diana Martínez-Pachón: conceptualization, writing-review and editing, resources, funding acquisition.

Alejandro Moncayo-Lasso: conceptualization, writing-review and editing, resources, funding acquisition.

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4) agree to be accountable for all aspects of the work in ensuring that questions related to the accuracy or integrity of any part of the work are appropriately investigated and resolved.

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Correspondence to Diana Martínez-Pachón or Alejandro Moncayo-Lasso.

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ESPR-D-20-09603R1 (Using Computer Tools for the Evaluation of Biodegradability, Toxicity, and Activity on the AT1 Receptor of Degradation Products Identified in the Removal of Valsartan by Using Photo-Electro-Fenton Process).

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Responsible Editor: Vítor Pais Vilar

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Espinosa-Barrera, P.A., Delgado-Vargas, C.A., Martínez-Pachón, D. et al. Using computer tools for the evaluation of biodegradability, toxicity, and activity on the AT1 receptor of degradation products identified in the removal of valsartan by using photo-electro-Fenton process. Environ Sci Pollut Res 28, 23984–23994 (2021). https://doi.org/10.1007/s11356-020-11949-9

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  • DOI: https://doi.org/10.1007/s11356-020-11949-9

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