3D QSAR study of the toxicity of trichothecene mycotoxins

Steinmetz, Wayne E.; Rodarte, Cezar B.; Lin, Alvin

doi:10.1016/j.ejmech.2009.06.012

Cited by 15 publications

(8 citation statements)

References 20 publications

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“…are then further combined with TK/toxicity profiles for risk characterization (De Mattsson, 2007;Steinmetz et al, 2009;Vettorazzi et al, 2013;Zhang et al, 2014;De Boevre et al, 2015).…”

Section: Background and Terms Of Reference As Provided By The Requestormentioning

confidence: 99%

Mycotoxin mixtures in food and feed: holistic, innovative, flexible risk assessment modelling approach:

Battilani¹,

Palumbo²,

Giorni³

et al. 2020

EFS3

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Mycotoxins are toxic compounds mainly produced by fungi of the genera Aspergillus, Penicillium and Fusarium. They are present, often as mixtures, in many feed and food commodities including cereals, fruits and vegetables. Their ubiquitous presence represents a major challenge to the health and well being of humans and animals. Hundreds of compounds are listed as possible mycotoxins occurring in raw and processed materials destined for human food and animal feed. In this study, mycotoxins of major toxicological relevance to humans and target animal species were investigated in a range of crops of interest (and their derived products). Extensive Literature Searches (ELSs) were undertaken for data collection on: (i) ecology and interaction with host plants of mycotoxin producing fungi, mycotoxin production, recent developments in mitigation actions of mycotoxins in crop chains (maize, small grains, rice, sorghum, grapes, spices and nuts), (ii) analytical methods for native, modified and co-occurring mycotoxins (iii) toxicity, toxicokinetics, toxicodynamics and biomarkers relevant to humans and animals (poultry, suidae (pig, wild boar), bovidae (sheep, goat, cow, buffalo), rodents (rats, mice) and others (horses, dogs), (iv) modelling approaches and key reference values for exposure, hazard and risk modelling. Comprehensive databases were created using EFSA templates and were stored in the MYCHIF platform. A range of approaches were implemented to explore the modelling of external and internal exposure as well as dose-response of mycotoxins in chicken and pigs. In vitro toxicokinetic and in vivo toxicity databases were exploited, both for single compounds and mixtures. However, large data gaps were identified particularly with regards to absence of common statistical and study designs within the literature and constitute an obstacle for the harmonisation of internal exposure and dose-response modelling. Finally, risk characterisation was also performed for humans as well as for two animal species (i.e. pigs and chicken) using available tools for the modelling of internal dose and a component-based approach for selected mycotoxins mixtures.© European Food Safety Authority, 2020 MYCHIF www.efsa.europa.eu/publications 2 EFSA Supporting publication 2020: EN-1757

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“…are then further combined with TK/toxicity profiles for risk characterization (De Mattsson, 2007;Steinmetz et al, 2009;Vettorazzi et al, 2013;Zhang et al, 2014;De Boevre et al, 2015).…”

Section: Background and Terms Of Reference As Provided By The Requestormentioning

confidence: 99%

Mycotoxin mixtures in food and feed: holistic, innovative, flexible risk assessment modelling approach:

Battilani¹,

Palumbo²,

Giorni³

et al. 2020

EFS3

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“…The type and position of oxygen substituent on the multicyclic sesquiterpene system has a significant impact on trichothecene toxicity [45,46], and electronegativity and molecular topology are appropriate descriptors to portray the position and type of substitution. The models based on a molecular topological index and electronegativity correspond well with 3D-QSAR CoMFA and CoMSIA studies on macrocyclic and other trichothecenes which identified the steric and electrostatic regions related to yeast cell toxicity [56].…”

Section: Band Gapmentioning

confidence: 99%

Assessment of the electronic structure and properties of trichothecene toxins using density functional theory

Appell

Bosma

2015

Journal of Hazardous Materials

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“…Conversely, deepoxynivalenol, deoxynivalenol-15-sulfate and all the forms with modification in position #3, including 3-acetyl-deoxynivalenol, the epimeric form 3- epi -deoxynivalenol, deoxynivalenol-3-sulfate and deoxynivalenol-3-glucoside, were found substantially less toxic than deoxynivalenol [ 152 , 157 , 158 ]. It is worth noticing that computational studies succeeded in identifying the site of binding in the lack of crystallographic evidences [ 159 ] and further molecular models revealed the structural basis of such differences observed experimentally. In particular, Pierron and co-workers [ 157 ] showed that deepoxynivalenol and 3- epi -deoxynivalenol are less toxic than deoxynivalenol.…”

Section: Case Studiesmentioning

confidence: 99%

Toxicodynamics of Mycotoxins in the Framework of Food Risk Assessment—An In Silico Perspective

Dellafiora

Dall’Asta

Galaverna

2018

Toxins

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Mycotoxins severely threaten the health of humans and animals. For this reason, many countries have enforced regulations and recommendations to reduce the dietary exposure. However, even though regulatory actions must be based on solid scientific knowledge, many aspects of their toxicological activity are still poorly understood. In particular, deepening knowledge on the primal molecular events triggering the toxic stimulus may be relevant to better understand the mechanisms of action of mycotoxins. The present work presents the use of in silico approaches in studying the mycotoxins toxicodynamics, and discusses how they may contribute in widening the background of knowledge. A particular emphasis has been posed on the methods accounting the molecular initiating events of toxic action. In more details, the key concepts and challenges of mycotoxins toxicology have been introduced. Then, topical case studies have been presented and some possible practical implementations of studying mycotoxins toxicodynamics have been discussed.

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3D QSAR study of the toxicity of trichothecene mycotoxins

Cited by 15 publications

References 20 publications

Mycotoxin mixtures in food and feed: holistic, innovative, flexible risk assessment modelling approach:

Mycotoxin mixtures in food and feed: holistic, innovative, flexible risk assessment modelling approach:

Assessment of the electronic structure and properties of trichothecene toxins using density functional theory

Toxicodynamics of Mycotoxins in the Framework of Food Risk Assessment—An In Silico Perspective

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