Department of Food and Drug, University of Parma, Parma, Italy.
Department of Food and Drug, University of Parma, Parma, Italy; Department of Biology, University of Naples Federico II, Naples, Italy.
Food Res Int. 2023 Nov;173(Pt 1):113284. doi: 10.1016/j.foodres.2023.113284. Epub 2023 Jul 17.
The bitter taste perception evolved in human and animals to rapidly perceive and avoid potential toxic compounds. This is mediated by taste receptors type 2 (TAS2R), expressed in various tissues, which recently proved to be involved in roles beyond the bitter perception itself. With this study, the interaction between food-related toxic compounds and TAS2R46 has been investigated via computational approaches, starting with a virtual screening and moving to molecular docking and dynamics simulations. The virtual screening analysis identified trichothecolone and the trichothecenes class it belongs to, which includes mycotoxins widespread in several commodities raising food safety concerns, as possible TAS2R46 binders. Molecular docking and dynamics simulations were performed to further explore the trichotecenes-TAS2R46 interaction. The results indicated that deoxynivalenol and its 15-acetylated derivative could activate TAS2R46. Eventually, this study provided initial evidence supporting the involvement of TAS2R46 in the underpinning mechanisms of deoxynivalenol action highlighting the need of digging into the involvement of TAS2R46 and TAS2Rs in the adverse effects of deoxynivalenol and congeners.
苦味感知在人类和动物中进化，以快速感知和避免潜在的有毒化合物。这是由味觉受体 2 型 (TAS2R) 介导的，它在各种组织中表达，最近被证明在苦味感知本身之外的角色中发挥作用。通过这项研究，我们通过计算方法研究了与食物相关的有毒化合物与 TAS2R46 之间的相互作用，从虚拟筛选开始，然后进行分子对接和动力学模拟。虚拟筛选分析确定了三脱氧镰刀菌烯酮及其所属的三脱氧镰刀菌烯醇类，其中包括几种商品中广泛存在的真菌毒素，引起了食品安全问题的关注，可能是 TAS2R46 的结合物。进行了分子对接和动力学模拟，以进一步探索三脱氧镰刀菌烯醇-TAS2R46 的相互作用。结果表明，脱氧雪腐镰刀菌烯醇及其 15-乙酰化衍生物可以激活 TAS2R46。最终，这项研究提供了初步证据，支持 TAS2R46 参与脱氧雪腐镰刀菌烯醇作用的潜在机制，强调了深入研究 TAS2R46 和 TAS2Rs 在脱氧雪腐镰刀菌烯醇及其同系物的不良影响中的作用的必要性。
