Crisan Luminita, Borota Ana, Bora Alina, Suzuki Takahiro, Funar-Timofei Simona
Coriolan Dragulescu Institute of Chemistry of the Romanian Academy, 24 M. Viteazu Avenue, 300223, Timisoara, Romania.
TNatural Science Laboratory, Toyo University, 5-28-20 Hakusan, Bunkyo-ku, Tokyo, 112-8606, Japan.
Mol Inform. 2022 Mar;41(3):e2100058. doi: 10.1002/minf.202100058. Epub 2021 Oct 28.
Neonicotinoids are known as effective pesticides against various insect species. They can harm useful insects including honeybees, with a relatively low threat to nontarget organisms and the environment. This paper presents combined methods to explore the insecticidal activity of neonicotinoids with diverse scaffolds, active against Aphis craccivora. Pharmacophore, molecular docking into the active site of nicotinic acetylcholine receptor homology model, and linear and non-linear regression approaches were used to find new insecticide candidates. The potential toxic effects against honeybees were evaluated using the molecular docking in the active site of the new Aphis mellifera homology model. Four new untested compounds were assigned as insecticide candidates, active against Aphis craccivora with less potential toxic effects for honeybees. This approach may be an effective strategy to design environmentally friendly insecticides against the cowpea aphid.
新烟碱类化合物是已知的对多种昆虫有效的杀虫剂。它们会危害包括蜜蜂在内的有益昆虫，对非靶标生物和环境的威胁相对较低。本文提出了多种组合方法，以探究具有不同骨架的新烟碱类化合物对豆蚜的杀虫活性。采用药效团、分子对接至烟碱型乙酰胆碱受体同源模型的活性位点以及线性和非线性回归方法来寻找新的杀虫剂候选物。利用在新的意大利蜜蜂同源模型活性位点的分子对接评估了对蜜蜂的潜在毒性作用。四种未经测试的新化合物被指定为杀虫剂候选物，它们对豆蚜具有活性，且对蜜蜂的潜在毒性作用较小。这种方法可能是设计针对豇豆蚜的环境友好型杀虫剂的有效策略。
