Journal ArticleDOI
Nitromethylene neonicotinoids analogues with tetrahydropyrimidine fixed cis-configuration: synthesis, insecticidal activities, and molecular docking studies.
TLDR
Modeling the ligand-receptor complexes by molecular docking study explained the structure-activity relationships observed in vitro and revealed an intriguing molecular binding mode at the active site of the nAChR model, thereby possibly providing some useful information for future receptor structure-based designs of novel insecticidal compounds.Abstract:
Two series of new nitromethylene neonicotinoid analogues (2a-2h and 3a-3h) were designed and prepared, with the cis-configuration confirmed by X-ray diffraction. Preliminary bioassays showed that most analogues exhibited excellent insecticidal activities at 500 mg/L, and analogues with optical activity (2c-2g) were highly potent at 100 mg/L, while compound 2d had >90% mortality at 20 mg/L, which suggested that it could be used as a lead for future insecticides development. Modeling the ligand-receptor complexes by molecular docking study explained the structure-activity relationships observed in vitro and revealed an intriguing molecular binding mode at the active site of the nAChR model, thereby possibly providing some useful information for future receptor structure-based designs of novel insecticidal compounds.read more
Citations
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Journal ArticleDOI
Nicotinic Acetylcholine Receptor Agonists: A Milestone for Modern Crop Protection
TL;DR: The discovery of synthetic agonists selectively addressing the nicotinic acetylcholine receptors (nAChRs), located in the central nervous system of insects, for use as insecticides was a major milestone in applied crop protection research.
Journal ArticleDOI
LC-MS/MS Analysis of Neonicotinoid Insecticides in Honey: Methodology and Residue Findings in Austrian Honeys
Gina Tanner,Christoph Czerwenka +1 more
TL;DR: Investigations of Austrian honey samples revealed the presence of acetamiprid, thiacloprid, and thiamethoxam residues in honey; however, no sample exceeded the maximum residue limits.
Journal ArticleDOI
A New Series of C‐6 Unsubstituted Tetrahydropyrimidines: Convenient One‐Pot Chemoselective Synthesis, Aggregation‐Induced and Size‐Independent Emission Characteristics
Qiuhua Zhu,Lan Huang,Zhipeng Chen,Sichao Zheng,Longyun Lv,Zhibo Zhu,Derong Cao,Huanfeng Jiang,Shuwen Liu +8 more
TL;DR: A new series of C-6 unsubstituted tetrahydropyrimidines 6 have been directly synthesized via a convenient urea-catalyzed chemoselective five-component reaction (5CR) under mild conditions and show typical aggregation-induced emission enhancement (AIEE) characteristics and unusual size-independent emission (SIE) characteristics.
Journal ArticleDOI
Separation, identification, and molecular docking of tyrosinase inhibitory peptides from the hydrolysates of defatted walnut (Juglans regia L.) meal.
TL;DR: The results indicated that FPY can be used as a potential tyrosinase inhibitor in the food, medicine, and cosmetics industries.
Journal ArticleDOI
Design, synthesis, crystal structure, insecticidal activity, molecular docking, and QSAR studies of novel N3-substituted imidacloprid derivatives.
Mei-Juan Wang,Xiao-Bo Zhao,Dan Wu,Liu Yingqian,Yan Zhang,Xiang Nan,Huanxiang Liu,Hai-Tao Yu,Guan-Fang Hu,Li-Ting Yan +9 more
TL;DR: Three novel series of N3-substituted imidacloprid derivatives were designed and synthesized, and their structures were identified on the basis of satisfactory analytical and spectral data, showing the molecular size, shape, and the ability to form hydrogen bond were important for insecticidal potency.
References
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Journal ArticleDOI
A method of computing the effectiveness of an insecticide
TL;DR: In order to make experimental studies comparable and statistically meaningful, the article recommends the following formula: per cent control = 100(X - Y)/X, which eliminates errors due to deaths in the control sample which were not due to the insecticide.
Journal ArticleDOI
A semiempirical free energy force field with charge-based desolvation.
TL;DR: The authors describe the development and testing of a semiempirical free energy force field for use in AutoDock4 and similar grid‐based docking methods based on a comprehensive thermodynamic model that allows incorporation of intramolecular energies into the predicted free energy of binding.
Software News and Update A Semiempirical Free Energy Force Field with Charge-Based Desolvation
TL;DR: In this article, a semi-empirical free energy force field for use in AutoDock4 and similar grid-based docking methods is presented, based on a comprehensive thermodynamic model that allows incorporation of intramolecular energies into the predicted free energy of binding.
Journal ArticleDOI
Resistance of insect pests to neonicotinoid insecticides: current status and future prospects.
Ralf Nauen,Ian Denholm +1 more
TL;DR: Strategies to combat neonicotinoid resistance must take account of the cross-resistance characteristics of these mechanisms, the ecology of target pests on different host plants, and the implications of increasing diversification of the neonicsotinoid market due to a continuing introduction of new molecules.
Journal ArticleDOI
Resistance of Bemisia tabaci (Homoptera: Aleyrodidae) to insecticides in southern Spain with special reference to neonicotinoids.
Alfred Elbert,Ralf Nauen +1 more
TL;DR: Systemic bioassays using Spanish field populations of B tabaci collected in 1994, 1996 and 1998 indicated an increase, albeit a slow one, in resistance to imidacloprid over this period, and Comparative studies of other neonicotinoids using the same bioassay revealed a high degree of cross-resistance to acetamiprid and thiamethoxam.
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Resistance of insect pests to neonicotinoid insecticides: current status and future prospects.
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