Degradation mechanism for Zearalenone ring-cleavage by Zearalenone hydrolase RmZHD: A QM/MM study

Zhou, Jie; Zhu, Ledong; Chen, Jinfeng; Wang, Wei; Zhang, Ruiming; Li, Yanwei; Zhang, Qingzhu; Wang, Wenxing

doi:10.1016/j.scitotenv.2019.135897

Cited by 47 publications

(24 citation statements)

References 57 publications

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“…It is a resorcyclic acid lactone [10], produced by Fusarium graminearum, Fusarium cerealis, Fusarium semitectum, Fusarium culmorum and Fusarium equiseti [11] which binds to estrogen receptors in mammalians target cells leading to reproductive disorders especially in female pigs [12]. In terms of physicochemical properties, ZEA has been shown to have high stability, being resistant to high temperatures and UV radiation, making it almost impossible to decontaminate crops on a large scale [13].…”

Section: Introductionmentioning

confidence: 99%

Zearalenone and the Immune Response

Bulgaru

Marin

Ţăranu

2021

Toxins

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Zearalenone (ZEA) is an estrogenic fusariotoxin, being classified as a phytoestrogen, or as a mycoestrogen. ZEA and its metabolites are able to bind to estrogen receptors, 17β-estradiol specific receptors, leading to reproductive disorders which include low fertility, abnormal fetal development, reduced litter size and modification at the level of reproductive hormones especially in female pigs. ZEA has also significant effects on immune response with immunostimulatory or immunosuppressive results. This review presents the effects of ZEA and its derivatives on all levels of the immune response such as innate immunity with its principal component inflammatory response as well as the acquired immunity with two components, humoral and cellular immune response. The mechanisms involved by ZEA in triggering its effects are addressed. The review cited more than 150 publications and discuss the results obtained from in vitro and in vivo experiments exploring the immunotoxicity produced by ZEA on different type of immune cells (phagocytes related to innate immunity and lymphocytes related to acquired immunity) as well as on immune organs. The review indicates that despite the increasing number of studies analyzing the mechanisms used by ZEA to modulate the immune response the available data are unsubstantial and needs further works.

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Section: Introductionmentioning

confidence: 99%

Zearalenone and the Immune Response

Bulgaru

Marin

Ţăranu

2021

Toxins

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“…A large cluster of such investigations is focused on ZEN transformation or degradation to non-estrogenic derivatives [ 10 , 13 ] using microbes [ 16 , 17 , 18 , 19 , 20 ] or isolated enzymes [ 1 , 21 , 22 , 23 , 24 ], especially lactonase (lactonohydrolase) from Clonostachys rosea [ 25 , 26 , 27 ]. The enzyme ability to open the lactone ring in a toxin molecule and to deprive the ZEN of the estrogenic activity is well documented [ 19 , 28 , 29 , 30 ]. A number of studies, which describe the ZEN derivatives formed after the enzymatic reaction, as well as a zhd101 gene cloning and ZHD101 expression in some prokaryotes and eukaryotes [ 27 , 28 , 31 , 32 ], suggested that recombinant lactonohydrolases initially originated from C. rosea could be used as an efficient remedy for ZEN decontamination.…”

Section: Introductionmentioning

confidence: 99%

Effective Zearalenone Degradation in Model Solutions and Infected Wheat Grain Using a Novel Heterologous Lactonohydrolase Secreted by Recombinant Penicillium canescens

Щербакова

Рожкова

Осипов

et al. 2020

Toxins

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This paper reports the first results on obtaining an enzyme preparation that might be promising for the simultaneous decontamination of plant feeds contaminated with a polyketide fusariotoxin, zearalenone (ZEN), and enhancing the availability of their nutritional components. A novel ZEN-specific lactonohydrolase (ZHD) was expressed in a Penicillium canescens strain PCA-10 that was developed previously as a producer of different hydrolytic enzymes for feed biorefinery. The recombinant ZHD secreted by transformed fungal clones into culture liquid was shown to remove the toxin from model solutions, and was able to decontaminate wheat grain artificially infected with a zearalenone-producing Fusarium culmorum. The dynamics of ZEN degradation depending on the temperature and pH of the incubation media was investigated, and the optimal values of these parameters (pH 8.5, 30 °C) for the ZHD-containing enzyme preparation (PR-ZHD) were determined. Under these conditions, the 3 h co-incubation of ZEN and PR-ZHD resulted in a complete removal of the toxin from the model solutions, while the PR-ZHD addition (8 mg/g of dried grain) to flour samples prepared from the infected ZEN-polluted grain (about 16 µg/g) completely decontaminated the samples after an overnight exposure.

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“…The electron localization and delocalization are also defined by the colors red and blue respectively. [ 31 ] As illustrated in figure 5, in the current study, the red region (electron depicted) around the hydrogen atoms of H42, H48, H47, etc., while blue zones (electron depletion) can be seen at N9, C30, C26, N8, C20, C14, C15, N4, etc., of the title compound. Also, the specific dark blue rings around a few nuclei of N9, C30, C15, N4, C26, and N8 in LTB demonstrate those nuclei are maximum delocalized; the corresponding chemical environments N8 = C26‐N7, C18 = C30 ≡ N9, and C15 = C14‐C13 are found to be highest delocalization regions, they are visually exhibited with an electronic environment in figure 6.…”

Section: Resultsmentioning

confidence: 54%

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations

Al‐Otaibi,

Mary,

Mary

et al. 2022

Vietnam Journal of Chemistry

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Lung cancer is a kind of cancer with high morbidity and mortality rate, making it one of the most dangerous tumors to humanity's health and existence. Wavefunction dependent reactivity analysis, atom in molecule (AIM) and molecular dynamics (MD) simulations of lorlatinib (LTB) are reported in the present work. Electrophilicity index predicts the biological activity. The bond ellipticity describes the anisotropy of the curvature of electron density and its maximum value is at C15‐H32. Chemical environments, N8 = C26‐N7, C18 = C30 ≡ N9, and C15 = C14‐C13 are found to be highest delocalization regions. The complexes were stable throughout the simulation and amino acids involved in bringing the overall structural deviation are explored.

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Degradation mechanism for Zearalenone ring-cleavage by Zearalenone hydrolase RmZHD: A QM/MM study

Cited by 47 publications

References 57 publications

Zearalenone and the Immune Response

Zearalenone and the Immune Response

Effective Zearalenone Degradation in Model Solutions and Infected Wheat Grain Using a Novel Heterologous Lactonohydrolase Secreted by Recombinant Penicillium canescens

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations

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