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Ecotoxicology and Environmental Safety

Ecotoxicology and Environmental Safety

IF: 6.2
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Structure-activity relationship and in silico docking analysis of dicarboximide fungicides on 17β-hydroxysteroid dehydrogenase 1 of human, rat, and pig

Published:13 December 2024 DOI: 10.1016/j.ecoenv.2024.117529 PMID: 39674025
Huiqian Chen,?Sailing Chen,?Yunbing Tang,?Yingfen Ying,?Shaowei Wang,?Yang Zhu,?Yiyan Wang,?Ren-Shan Ge,?Ping Duan

Abstract

Dicarboximide fungicides, including captafol, captan, cyclohexylthiophthalimide, folpet, and procymidone, represent a distinct category of fungicides. 17β-Hydroxysteroid dehydrogenase 1 (17β-HSD1) catalyzes the conversion of estrone to estradiol in mammals. Yet, the impact of these fungicides on 17β-HSD1 activity remains unknown. In this study, we investigated their inhibition using human placental cytosols, rat and pig ovarian cytosols. Our observations revealed that dicarboximide fungicides significantly inhibited human 17β-HSD1 activity. Among them, captan showed the strongest potency, with its IC50 of 1.28?μM, whereas procymidone had an IC50 of 100.71?μM. However, both rat and pig 17β-HSD1 enzymes were less sensitive to the inhibition of these fungicides compared to the human enzyme, with captan displaying an IC50 of 5.65?μM for the rat enzyme and 7.36?μM for the pig enzyme. Correlation analysis indicated a positive correlation between IC50 values and LogP. Docking analysis revealed that these fungicides bound to cofactor or between the steroid and cofactor binding sites. The dithiothreitol treatment demonstrated that the formation of irreversible bonds between dicarboximide fungicides and the cysteine residues played a key role in the inhibition of 17β-HSD1 activity. In conclusion, dicarboximide fungicides inhibit 17β-HSD1 depending on lipophilicity, species, and cysteine residue interactions.

Substances (7)

Materials
Procduct Name CAS Molecular Formula Supplier Price
Dimethyl sulfoxide 67-68-5 C2H6OS 1344 suppliers $15.00-$120900.00
DL-Dithiothreitol 3483-12-3 C4H10O2S2 651 suppliers $7.00-$10710.00
Captan 133-06-2 C9H8Cl3NO2S 228 suppliers $32.00-$1593.90
Procymidone 32809-16-8 C13H11Cl2NO2 219 suppliers $73.00-$1593.90
Folpet 133-07-3 C9H4Cl3NO2S 206 suppliers $28.30-$2055.90
CAPTAFOL 2425-06-1 C10H9Cl4NO2S 58 suppliers $65.00-$1489.95
L-Threonine, L-alanyl-L-prolyl-L-tryptophyl-L-histidyl-L-leucyl-L-seryl-L-seryl-L-glutaminyl-L-tyrosyl-L-seryl-L-arginyl- 1052692-86-0 C64H93N19O19 12 suppliers Inquiry

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