Chlordane is a worldwide banned organochlorine insecticide because of its hazard to animal and human health. It is also a persistent organic pollutant, which can affect either the soil or the aquatic life. The same applies to other chlorinated cyclodiene insecticides, such as dieldrin and aldrin. In turn, organofluorine compounds have a widespread use in agriculture. Therefore, density functional calculations and docking studies showed that the bioisosteric replacement of chlorines in the above-mentioned compounds by fluorines improves some physicochemical parameters used to estimate the toxicity and environmental risk of these compounds, as well as the ligand-enzyme (GABAA receptor-chloride channel complex) interactions related to their insecticidal activity. This work is an effort to provide an improved new class of organofluorine pesticides.

中文翻译：

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对有机氯化合物的氟化生物甾体作为有效和生态友好型农药的理论研究。

氯丹是一种全球禁止的有机氯杀虫剂，因为它对动物和人类健康具有危害。它也是一种持久性有机污染物，会影响土壤或水生生物。这同样适用于其他氯化环二烯杀虫剂，例如狄氏剂和艾氏剂。反过来，有机氟化合物已在农业中广泛使用。因此，密度泛函计算和对接研究表明，上述化合物被氟等位生物替代替代能改善一些物理化学参数，这些参数可用来估计这些化合物的毒性和环境风险，以及配体酶（GABAA受体-氯通道络合物）与其杀虫活性有关的相互作用。这项工作是为了提供一种改进的新型有机氟农药。