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首页> 外文期刊>International Journal of Environmental Research and Public Health >In Silico Prediction for Intestinal Absorption and Brain Penetration of Chemical Pesticides in Humans
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In Silico Prediction for Intestinal Absorption and Brain Penetration of Chemical Pesticides in Humans

机译：人体对化学农药的肠道吸收和脑渗透的计算机预测。

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Intestinal absorption and brain permeation constitute key parameters of toxicokinetics for pesticides, conditioning their toxicity, including neurotoxicity. However, they remain poorly characterized in humans. The present study was therefore designed to evaluate human intestine and brain permeation for a large set of pesticides ( n = 338) belonging to various chemical classes, using an in silico graphical BOILED-Egg/SwissADME online method based on lipophilicity and polarity that was initially developed for drugs. A high percentage of the pesticides (81.4%) was predicted to exhibit high intestinal absorption, with a high accuracy (96%), whereas a lower, but substantial, percentage (38.5%) displayed brain permeation. Among the pesticide classes, organochlorines ( n = 30) constitute the class with the lowest percentage of intestine-permeant members (40%), whereas that of the organophosphorus compounds ( n = 99) has the lowest percentage of brain-permeant chemicals (9%). The predictions of the permeations for the pesticides were additionally shown to be significantly associated with various molecular descriptors well-known to discriminate between permeant and non-permeant drugs. Overall, our in silico data suggest that human exposure to pesticides through the oral way is likely to result in an intake of these dietary contaminants for most of them and brain permeation for some of them, thus supporting the idea that they have toxic effects on human health, including neurotoxic effects.
机译：肠道吸收和脑部渗透是农药毒代动力学的关键参数，它调节了农药的毒性，包括神经毒性。但是，它们在人类中的特征仍然很差。因此，本研究旨在使用基于亲脂性和极性的计算机图形化BOILED-Egg / SwissADME在线方法，评估人类肠道和大脑对各种化学类别的大量农药（n = 338）的渗透性为毒品而开发。预计高比例的农药（81.4％）显示出较高的肠道吸收率，准确度较高（96％），而较低的比例却很高（38.5％）显示出大脑渗透。在农药类别中，有机氯（n = 30）构成了肠道通透性成分百分比最低的类别（40％），而有机磷化合物（n = 99）则具有最低的脑渗透性化学品百分比（9） ％）。此外，还显示了对农药渗透的预测与众所周知的区分渗透性药物和非渗透性药物的各种分子描述因素显着相关。总体而言，我们的计算机模拟数据表明，人类通过口服方式接触农药很可能导致大多数人摄入这些饮食污染物，并且其中一些人的大脑渗透，因此支持了这样一种观点，即它们对人有毒性作用健康，包括神经毒性作用。

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