4.4 Article

Application of Molecular Docking, Homology Modeling, and Chemometric Approaches to Neonicotinoid Toxicity against Aphis craccivora

期刊

MOLECULAR INFORMATICS
卷 41, 期 3, 页码 -

出版社

WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.202100058

关键词

pesticides; regression approaches; pharmacophore; molecular modeling; cowpea aphid

资金

  1. Project 1.1 of the Coriolan Dragulescu Institute of Chemistry of the Romanian Academy

向作者/读者索取更多资源

This study explored the insecticidal activity of neonicotinoids with diverse scaffolds against Aphis craccivora using combined methods, and identified new insecticide candidates with less potential toxic effects for honeybees through molecular docking and regression analysis.
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.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.4
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据