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Molecular docking studies and in vitro degradation of four aflatoxins (AFB 1 , AFB 2 , AFG 1 , and AFG 2 ) by a recombinant laccase from Saccharomyces cerevisiae

Abstract : Here, molecular docking simulation was used to predict and compare interactions between a recombinant Trametes sp. C30 laccase from Saccharomyces cerevisiae and four aflatoxins (AFB1 , AFB2 , AFG1 , and AFG2 ) as well as their degradation at a molecular level. The computational result of docking simulation indicates that each of the aflatoxins tested can interact with laccase with a binding ability of AFB1 >AFG2 >AFG1 >AFB2 . Simultaneously, it also demonstrated that aflatoxin B1 , B2 , G1 , G2 may interact near the T1 copper center of the enzyme through H-bonds and hydrophobic interactions with amino acid residues His481 and Asn288; His481; Asn288, and Asp230; His481 and Asn288. Biological degradation test was performed in vitro in the presence of a recombinant laccase. Degradation increased as incubation time increased from 12 to 60 hr and the maximum degradation obtained for AFB1 , AFB2 , AFG1 , and AFG2 was 90.33%, 74.23%, 85.24%, and 87.58%, respectively. Maximum degradation of aflatoxins was determined with a total activity 3 U laccase at 30 °C in 0.1 M phosphate buffer, pH 5.7 after 48-hr incubation. The experimental results are consistent with that of docking calculation on the biological degradation test of four aflatoxins by laccase. PRACTICAL APPLICATION: In this study, the degradation efficiencies of laccase for B and G series of aflatoxins were determined by computer simulation and verified by performing in vitro experiments. It can provide reference for rapid screening of aflatoxin degradation-related enzymes.
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https://hal.archives-ouvertes.fr/hal-03121524
Contributor : Thierry Tron <>
Submitted on : Monday, May 3, 2021 - 5:02:13 PM
Last modification on : Monday, May 3, 2021 - 5:15:06 PM

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Yingli Liu, Huijia Mao, Chuanqin Hu, Thierry Tron, Junfang Lin, et al.. Molecular docking studies and in vitro degradation of four aflatoxins (AFB 1 , AFB 2 , AFG 1 , and AFG 2 ) by a recombinant laccase from Saccharomyces cerevisiae. Journal of Food Science, Wiley, 2020, 85 (4), pp.1353-1360. ⟨10.1111/1750-3841.15106⟩. ⟨hal-03121524⟩

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