title: Computational Insights into the Different Resistance Mechanism of Imidacloprid versus Dinotefuran in Bemisia tabaci.
abstract: Insecticide resistance is a critical problem for pest control and management. For Bemisia tabaci, striking high metabolic resistance (generally conferred by CYP6CM1) was observed for imidacloprid (IMI) and most other neonicotinoid members. However, dinotefuran (DIN) displayed very low resistance factors, which indicated distinct metabolic properties. Here, molecular modeling methods were applied to explore the different resistance features of IMI versus DIN within the Q type of CYP6CM1. It was found that Arg225 played crucial roles in the binding of IMI-CYP6CM1vQ with a cation-π interaction and two stable H-bonds; however, such interactions were all absent in the DIN-CYP6CM1vQ system. The stable binding of IMI with CYP6CM1vQ would facilitate the following metabolic reaction, while the weak binding of DIN might disable its potential metabolism, which should be an important factor for their distinct resistance levels. The findings might facilitate future design of the antiresistance neonicotinoid molecules.
authors.forename: Xiaoqing
authors.initials: X
authors.lastname: Meng
authors.forename: Chengchun
authors.initials: C
authors.lastname: Zhu
authors.forename: Yue
authors.initials: Y
authors.lastname: Feng
authors.forename: Weihua
authors.initials: W
authors.lastname: Li
authors.forename: Xusheng
authors.initials: X
authors.lastname: Shao
authors.forename: Zhiping
authors.initials: Z
authors.lastname: Xu
authors.forename: Jiagao
authors.initials: J
authors.lastname: Cheng
authors.affiliation: Shanghai Collaborative Innovation Center for Biomanufacturing Technology, 130 Meilong Road, Shanghai 200237, China.
authors.forename: Zhong
authors.initials: Z
authors.lastname: Li
mesh_terms: D000818:Animals; D019295:Computational Biology; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry / Q000235:genetics / Q000378:metabolism; D006146:Guanidines / Q000494:pharmacology*; D006430:Hemiptera / Q000737:chemistry / Q000187:drug effects* / Q000201:enzymology / Q000235:genetics; D007093:Imidazoles / Q000494:pharmacology*; D019476:Insect Proteins / Q000737:chemistry / Q000235:genetics / Q000378:metabolism; D007305:Insecticide Resistance; D007306:Insecticides / Q000494:pharmacology*; D008958:Models, Molecular; D000073943:Neonicotinoids; D009574:Nitro Compounds / Q000494:pharmacology*
chemical_list: D006146:Guanidines; D007093:Imidazoles; D019476:Insect Proteins; D007306:Insecticides; D000073943:Neonicotinoids; D009574:Nitro Compounds; C465368:dinotefuran; C082359:imidacloprid; D003577:Cytochrome P-450 Enzyme System
keywords: B. tabaci; cytochrome P450; insecticides resistance; molecular dynamics simulation; neonicotinoids