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

Appell Michael; Bosma Wayne B.

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

机译：利用密度泛函理论评估天花粉毒素的电子结构和性质

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A comprehensive quantum chemical study was carried out on 35 type A and B trichothecenes and biosynthetic precursors, including selected derivatives of deoxynivalenol and T-2 toxin. Quantum chemical properties, Natural Bond Orbital (NBO) analysis, and molecular parameters were calculated on structures geometry optimized at the B3LYP/6-311+G** level. Type B trichothecenes possessed significantly larger electrophilicity index compared to the type A trichothecenes studied. Certain hydroxyl groups of deoxynivalenol, nivalenol, and T-2 toxin exhibited considerable rotation during molecular dynamics simulations (5 ps) at the B3LYP/6-31G** level in implicit aqueous solvent. Quantitative structure activity relationship (QSAR) models were developed to evaluate toxicity and detection using genetic algorithm, principal component, and multilinear analyses. The models suggest electronegativity and several 2-dimensional topological descriptors contain important information related to trichothecene cytotoxicity, phytotoxicity, immunochemical detection, and cross-reactivity. Published by Elsevier B.V.

机译：对35种A型和B型三态毛虫和生物合成前体（包括脱氧雪腐烯酚和T-2毒素的选定衍生物）进行了全面的量子化学研究。在B3LYP / 6-311 + G **水平优化的结构几何上计算了量子化学性质，自然键轨道（NBO）分析和分子参数。与所研究的A型三毛虫相比，B型三毛虫具有更大的亲电指数。在隐性水性溶剂中，在B3LYP / 6-31G **浓度的分子动力学模拟（5 ps）过程中，脱氧雪腐酚，雪茄酚和T-2毒素的某些羟基表现出相当大的旋转。建立了定量结构活性关系（QSAR）模型，以使用遗传算法，主成分和多线性分析评估毒性和检测。该模型表明电负性，并且几个二维拓扑描述符包含与天花粉细胞毒性，植物毒性，免疫化学检测和交叉反应性有关的重要信息。由Elsevier B.V.发布

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来源
《Journal of Hazardous Materials》 |2015年第15期|113-123|共11页
作者
Appell Michael; Bosma Wayne B.;
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作者单位

ARS, Bacterial Foodborne Pathogens & Mycol Res USDA, Natl Ctr Agr Utilizat Res, Peoria, IL 61604 USA;

Bradley Univ, Mund Lagowski Dept Chem & Biochem, Peoria, IL 61625 USA;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种 eng
中图分类
关键词
Food safety; Descriptors; Molecular modeling; Mycotoxins; Toxicity;

机译：食品安全;描述符;分子模型;霉菌毒素;毒性;

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

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