生物灾害科学2026，Vol.49Issue(1)：45-52,8.DOI:10.3969/j.issn.2095-3704.2026.01.06
基于DFT计算的噻唑膦分子特性及松材线虫防治潜力研究
A study on molecular properties of fosthiazate and its potential for controlling Bursaphelenchus xylophilus based on DFT calculations
摘要
Abstract
[Objective]This study was conducted to elucidate the molecular basis of fosthiazate in controlling Bursaphelenchus xylophilus,address the research gap in its application for forestry nematode management,and provide theoretical support for its cross-domain application and the development of novel control strategies against pine wilt disease.[Method]The initial structure of fosthiazate was obtained from the PubChem database.Configuration optimization was performed by using Gaussian 16 software at the B3LYP/6-311G(d)basis set level.Tools such as Multiwfn 3.8 and GaussView 6.0 were employed to analyze the molecular configuration and frontier orbital characteristics.Theoretical results were validated through density functional theory(DFT)infrared and ultraviolet spectroscopic experiments.[Result]The fosthiazate molecule consisted of a thiazolidine ring,a phosphonate group,and an alkyl thioether chain,with the P=O double bonds serving as the core active site.Its dipole moment of 5.40 D and HOMO-LUMO energy gap of 6.36 eV achieved a balance between stability and reactivity.The negative electrostatic potential regions around the P=O bonds and N atoms enabled strong interactions with target enzymes.Intramolecular hydrogen bonds,van der Waals forces,and directional charge transfer synergistically contributed to its nematicidal activity.Theoretical spectral data showed high consistency with the experimental values.[Conclusion]Fosthiazate exhibits excellent molecular characteristics for controlling Bursaphelenchus xylophilus,laying a crucial theoretical foundation for the subsequent laboratory toxicity assays and field efficacy trials.关键词
噻唑膦/DFT计算/光谱分析/松材线虫Key words
fosthiazate/DFT calculations/spectral analysis/Bursaphelenchus xylophilus分类
农业科技引用本文复制引用
王汝湘,钟金平,喻爱林,王一鸣,谢谷艾..基于DFT计算的噻唑膦分子特性及松材线虫防治潜力研究[J].生物灾害科学,2026,49(1):45-52,8.基金项目
江西省林业局林业科技创新项目(2023[21])、江西省林业局林业科技创新专项(2022[36])、江西省林业科学院基础研究与人才科研专项(2024512502)、鄱阳湖流域森林生态系统保护与修复国家林业和草原局重点实验室开放基金(PYHKF-2020-04) （2023[21]）
