: Ochratoxin A (OTA) is a mycotoxin spread worldwide contaminating several food and feed commodities and rising concerns for humans and animals. OTA toxicity has been thoroughly assessed over the last 60 years revealing a variety of adverse effects, including nephrotoxicity, hepatotoxicity and possible carcinogenicity. However, the underpinning mechanisms of action have yet to be completely displayed and understood. In this framework, we applied a virtual pipeline based on molecular docking, dynamics and umbrella simulations to display new OTA potential targets. The results collected consistently identified OGFOD1, a key player in protein translation, as possibly inhibited by OTA and its 2'R diastereomer. This is consistent with the current knowledge of OTA's molecular toxicology and may fill some gaps from a mechanistic standpoint. This could pave the way for further dedicated analysis focusing their attention on the OTA-OGFOD1 interaction, expanding the current understanding of OTA toxicity at a molecular level.

Virtual display of targets: A new level to rise the current understanding of ochratoxin A toxicity from a molecular standpoint / Perugino, Florinda; Pedroni, Lorenzo; Galaverna, Gianni; Dall’Asta, Chiara; Dellafiora, Luca. - In: TOXICOLOGY. - ISSN 0300-483X. - 503:(2024). [10.1016/j.tox.2024.153765]

Virtual display of targets: A new level to rise the current understanding of ochratoxin A toxicity from a molecular standpoint

Pedroni, Lorenzo;Galaverna, Gianni;Dall’Asta, Chiara;Dellafiora, Luca
2024-01-01

Abstract

: Ochratoxin A (OTA) is a mycotoxin spread worldwide contaminating several food and feed commodities and rising concerns for humans and animals. OTA toxicity has been thoroughly assessed over the last 60 years revealing a variety of adverse effects, including nephrotoxicity, hepatotoxicity and possible carcinogenicity. However, the underpinning mechanisms of action have yet to be completely displayed and understood. In this framework, we applied a virtual pipeline based on molecular docking, dynamics and umbrella simulations to display new OTA potential targets. The results collected consistently identified OGFOD1, a key player in protein translation, as possibly inhibited by OTA and its 2'R diastereomer. This is consistent with the current knowledge of OTA's molecular toxicology and may fill some gaps from a mechanistic standpoint. This could pave the way for further dedicated analysis focusing their attention on the OTA-OGFOD1 interaction, expanding the current understanding of OTA toxicity at a molecular level.
2024
Virtual display of targets: A new level to rise the current understanding of ochratoxin A toxicity from a molecular standpoint / Perugino, Florinda; Pedroni, Lorenzo; Galaverna, Gianni; Dall’Asta, Chiara; Dellafiora, Luca. - In: TOXICOLOGY. - ISSN 0300-483X. - 503:(2024). [10.1016/j.tox.2024.153765]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2973492
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