CHEMICO-BIOLOGICAL INTERACTIONS
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2025
·
IF 5.4
Panpan Chen,Xueqing Ding,Junqing Tu,Yi Wang
Sulcotrione and mesotrione are novel plant 4-hydroxyphenylpyruvate dioxygenase (HPPD) inhibitors. The overuse of these herbicides can bring the risk to environment and human. In this study, multispectral methods, density functional theory (DFT) calculations, and molecular docking techniques were used to investigate how sulcotrione and mesotrione interact with human serum albumin (HSA) and bovine serum albumin (BSA). The results revealed that both herbicides quenched the endogenous fluorescence of HSA/BSA through a static quenching mechanism. Circular dichroism (CD), Fourier Transform Infrared (FTIR), synchronous fluorescence, and three-dimensional (3D) fluorescence spectra demonstrated that sulcotrione and mesotrione induced conformational and secondary structural changes in HSA and BSA. Thermodynamic studies indicated that hydrogen bonding and van der Waals forces were the primary driving forces behind these interactions. Additionally, both compounds enhanced the esterase activity and antioxidant capacity of HSA and BSA while altering amino acid residues. The in vivo toxicity test and ROS levels results of zebrafish also showed that the toxicity of mesotrione was higher than that of sulcotrione. This study provides critical insights into the potential health risks posed by HPPD inhibitors to humans and mammals, emphasizing the need for further safety evaluations.
研究领域:
生物化学
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药物代谢
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分子生物学
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环境毒理学
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结构生物学
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DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2019
·
IF 2.12
Xue Dong,Leng Wang,Ruirui Feng,Zhaoyang Ren,Li Zhang,Huizhe Lu
The long residual period and toxicity of fomesafen makes it accumulating in the environment as environmental pollutant . Bovine serum albumin (BSA) plays an indispensable role in the binding, trans -mission, distribution and efficacy of fomesafen in vivo . Thereby, we studied the interaction of fomesafen and BSA by spectroscopic methods and molecular simulation. Spectroscopic measurements reveal that static quenching is the predominant quenching mechanism, resulting in the forming of BSA-fomesafen. The thermodynamic results manifest that hydrophobic force is the major factor. We have found an active pocket around Trp-213 based on competitive binding of fomesafen and warfarin. The model optimized by MD is the ultimately identified model reflecting real situation, from which we can find that the interactions of BSA-fomesafen depend mainly on the contribution of hydrophobic residues. Compared with the models before and after MD, we have found that aqueous solution is an indispensable condition for the emergence of significant hydrophobic interaction in this system. The free energy and energy decomposition measured by the MD simulations indicate that the interaction is spontaneous and Trp-213 has great contributions to the formation of BSA-fomesafen system. In summary, our results have pro-vided meaningful reference to assess the biological toxicity risk of fomesafen.
研究领域:
环境科学
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生物化学
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毒理学
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DOI
高影响因子
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
·
2018
·
IF 2.88
Jie-Hua Shi,Yan-Yue Lou,Kai-Li Zhou,Dong-Qi Pan
As a sulfonylurea herbicide, sulfosulfuron is extensively applied in controlling broad-leaves and weeds in agriculture. It may cause a potential risk for human and herbivores health due to its widely application and residue in crops and fruits. The study of the binding characteristics of calf thymus DNA (ct-DNA) with sulfosulfuron was performed through a series of spectroscopic techniques and computer simulation. The experimental results showed sulfosulfuron interacted with ct-DNA through the groove binding. The negative values of thermodynamic parameter (ΔH 0 , ΔS 0 and ΔG 0 ) revealed that the reaction of sulfosulfuron with DNA could proceed spontaneously, and the hydrogen bonding and van der Waals forces were essential to sulfosulfuron–ct-DNA binding, which was further verified by molecular docking study. Meanwhile, the electrostatic and hydrophobic interactions also played a supporting function for the interaction of sulfosulfuron with ct-DNA. The circular dichroism (CD) results exhibited a minor change in the secondary structure of ct-DNA during interaction process. Moreover, the conformation of sulfosulfuron had the obvious change after binding to DNA, which suggested that the flexibility of sulfosulfuron contributed to stabilizing the sulfosulfuron–ct-DNA complex.
研究领域:
生物化学
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药物化学
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环境科学
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DOI
PubMed
高影响因子
Agronomy-Basel
·
2022
·Vol. 12
·期 9
·2203
·
IF 3.949
Xiangyang Qin,Cheng Yang,Mengmeng Hu,Yunxia Duan,Na Zhang,Jinxin Wang,Hengzhi Wang,Weitang Liu
Black-grass (Alopecurus myosuroidesHuds.) is a common weed in Chinese wheat fields, and has become troublesome due to its evolution of herbicide resistance. One black-grass population (HN-14) collected from a wheat field where herbicides were applied was suspected to be resistant (R) to mesosulfuron-methyl. This study aims to establish a cross-resistance pattern and explore potential resistance mechanisms. The results of a whole-plant dose response assay showed that the resistant (R) population had a high of resistance to mesosulfuron-methyl (33-fold); meanwhile, no synergism of P450s activity inhibitor malathion was observed. The sequencing results revealed that ALS resistance mutation Trp-574-Leu occurred in R plants. The results of in vitro ALS enzyme activity assays also supported that the extractable ALS from R plants were 23.22-fold resistant to mesosulfuron-methyl. In the light of the “R” resistance rating system, HN-14 has evolved RRR and RR resistance to fenoxaprop-P-ethyl, clodinafop-propargyl, haloxyfop-methyl, and fluazifop-P-butyl and R? (resistance may be developing) to pinoxaden, however remains sensitive to imazethapyr, quizalofop-P-ethyl, tralkoxydim, and isoproturon. These results indicated that the mesosulfuron-methyl resistance in the black-grass population HN-14 was driven by a target-site mechanism rather than a nontarget (at least P450s-mediated) mechanism.Keywords:herbicide resistance mechanism;cross resistance;acetolactate synthase (ALS) inhibitor;Alopecurus myosuroideshuds
研究领域:
植物学
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植物科学
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分子生物学
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杂草科学
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DOI
高影响因子
WEED SCIENCE
·
2023
·Vol. 71
·期 3
·224-232
·
IF 2.5
Zhi Tang,Zilu Wang,Mali Wang,Fan Yin,Min Liao,Haiqun Cao,Ning Zhao
Shortawn foxtail (Alopecurus aequalis Sobol.) is an obligate wetland plant that is widely distributed throughout Europe, temperate Asia, and North America. In China, it is widespread in the middle and lower reaches of the Yangtze River as a noxious weed in winter cropping fields with a rice (Oryza sativa L.) rotation. The acetolactate synthase (ALS)-inhibiting herbicide mesosulfuron-methyl has been widely used to control annual grass and broadleaf weeds, including A. aequalis, in wheat (Triticum aestivum L.) fields, leading to the selection of herbicide-resistant weeds. In this study, an A. aequalis population, AHFT-4, that survived mesosulfuron-methyl at the field-recommended rate (9 g ai ha−1) was collected in Anhui Province. Single-dose testing confirmed that the suspected resistant AHFT-4 had evolved resistance to mesosulfuron-methyl. Target gene sequencing revealed a resistance mutation of Pro-197-Ala in ALS1 of the resistant plants, and a derived cleaved amplified polymorphic sequence marker was developed to specifically detect the mutation. A relative expression assay showed no significant difference in ALS expression between AHFT-4 and a susceptible population without or with mesosulfuron-methyl treatment. Whole-plant dose–response bioassays indicated that AHFT-4 had evolved broad-spectrum cross-resistance to ALS-inhibiting herbicides of all five chemical families tested, with GR50 resistance index (RI) values ranging from 21 to 206. However, it remained susceptible to the photosystem II inhibitor isoproturon. Pretreatment with the cytochrome P450 inhibitor malathion or the glutathione S-transferase inhibitor 4-chloro-7-nitrobenzoxadiazole had no significant effects on the resistance of AHFT-4 to mesosulfuron-methyl. To our knowledge, this study reports for the first time the ALS gene Pro-197-Ala substitution conferring broad-spectrum cross-resistance to ALS-inhibiting herbicides in A. aequalis.
研究领域:
植物科学
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杂草科学
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分子生物学
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产品关联
DOI
高影响因子
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
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2020
·
IF 4.192
Xutian Zheng,Chaolun Liu,Jiye Hu
Since 2,4-dichlorophenoxy acetic acid (2,4-D) was discovered in the 1940s, 2,4-D and its derivatives remain among most commonly used herbicides in the world. There have been recent increases in using 2,4-D products in a combination with other herbicides such as metribuzin and acetochlor to control noxious weeds. However, accurate analysis of 2,4-D isooctyl ester remains to be improved due to long analysis time and rapid conversion of the ester to acid (i.e., under-reporting residues). In this work, a simple hydrolysis procedure was introduced to provide a quantitative hydrolytic rate of the ester (>95%) and did not affect the other pH-sensitive compounds. Analysis parameters and sample pretreatments were optimized for improved selectivity and accuracy. The hydrolysis-QuEChERS (quick, easy, cheap, effective, rugged, and safe) technique for multidetermination of 2,4-D isooctyl ester, metribuzin, acetochlor, and 2-ethyl-6-methylaniline in corn and soybeans via high performance liquid chromatography–tandem mass spectrometry was established. The method had average recoveries of 74–109% with relative standard deviations ≤13.5% and limits of quantifications (LOQs) of 0.05 mg/kg. The terminal residues of these compounds found in real edible matrixes were less than the corresponding LOQs at harvest time. The risk quotients were far below 100%, indicating a low health risk to consumers.
研究领域:
植物保护
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食品安全
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环境科学
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产品关联
DOI
PubMed
高影响因子
Insects
·
2020
·Vol. 11
·期 5
·280
·
IF 2.22
Zhao Li,Tingwei Cai,Yao Qin,Yunhua Zhang,Ruoheng Jin,Kaikai Mao,Xun Liao,Hu Wan,Jianhong Li
The ATP-binding cassette (ABC) transporter superfamily is one of the largest groups of proteins and plays a non-negligible role in phase III of the detoxification process, which is highly involved in the response of insects to environmental stress (plant secondary metabolites and insecticides). In the present study, inNilaparvata lugens, we identified 32 ABC transporters, which are grouped into eight subfamilies (ABCA–H) based on phylogenetic analysis. The temporal and spatial expression profiles suggested that the nymphal stages (1st–5th) and adult males showed similarity, which was different from eggs and adult females, andNlABCA1,NlABCA2,NlABCB6,NlABCD2,NlABCG4,NlABCG12,NlABCG15, andNlABCH1were highly expressed in the midgut and Malpighian tubules. In addition,ABCG12, which belongs to the ABC transporter G subfamily, was significantly upregulated after exposure to sulfoxaflor, nitenpyram, clothianidin, etofenprox, chlorpyrifos, and isoprocarb. Moreover, verapamil significantly increased the sensitivity ofN. lugensto nitenpyram, clothianidin, etofenprox, chlorpyrifos, and isoprocarb. These results provide a basis for further research on ABC transporters involved in detoxification inN. lugens, and for a more comprehensive understanding of the response ofN. lugensto environmental stress.Keywords:ABC transporters;detoxification;Nilaparvata lugens;insecticides
研究领域:
昆虫学
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分子生物学
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毒理学
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DOI
PubMed
高影响因子
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
·
2021
·
IF 5.279
Hao-Min Song,Li-Xia Zhao,Shuai-Qi Zhang,Tong Ye,Ying Fu,Fei Ye
Cinnamic acid, isolated from cinnamon bark, is a natural product with excellent bioactivity, and it effectively binds with cyclohexanedione to form novel 4-hydroxyphenylpyruvate dioxygenase (HPPD) inhibitors. According to the active sub-structure combination principle, a series of novel 3-hydroxy-2-cinnamoyl-2-en-1-one derivatives were designed and synthesized. The title compounds were characterized by infrared, 1H NMR, 13C NMR, and HRMS. The in vitro inhibitory activity of AtHPPD verified that compound II-13 showed the most activity with a half-maximal inhibitory concentration (IC50) value of 0.180 μM, which was superior to that of mesotrione (0.206 μM) in vitro. The preliminary herbicidal activity tests demonstrated that some compounds had good herbicidal activity especially compound II-13 at a concentration of 150 g ai/ha. The binding mode of AtHPPD through molecular docking indicated that two oxygens of compounds II-13 formed bidentate interactions with metal ions, and the benzene ring formed π-π accumulation effects with Phe-381 and Phe-424. The results of molecular dynamics simulations showed that compound II-13 exhibited a more stable binding ability with AtHPPD than mesotrione. This study provided insights into the development of natural and efficient herbicides in the future.
研究领域:
化学
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药理学
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农业科学
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分子生物学
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植物科学
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DOI
PubMed
高影响因子
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
·
2024
·
IF 5.7
Zilu Wang,Minghao Jiang,Fan Yin,Mali Wang,Jinfang Jiang,Min Liao,Haiqun Cao,Ning Zhao
Alopecurus aequalis Sobol. is a predominant grass weed in Chinese winter wheat fields, posing a substantial threat to crop production owing to its escalating herbicide resistance. This study documented the initial instance of an A. aequalis population (AHFT-3) manifesting resistance to multiple herbicides targeting four distinct sites: acetyl-CoA carboxylase (ACCase), acetolactate synthase, photosystem II, and 1-deoxy-d-xylulose-5-phosphate synthase. AHFT-3 carried an Asp-to-Gly mutation at codon 2078 of ACCase, with no mutations in the remaining three herbicide target genes, and exhibited no overexpression of any target gene. Compared with the susceptible population AHFY-3, AHFT-3 metabolized mesosulfuron-methyl, isoproturon, and bixlozone faster. The inhibition and comparison of herbicide-detoxifying enzyme activities indicated the participation of cytochrome P450s in the resistance to all four herbicides, with glutathione S-transferases specifically linked to mesosulfuron-methyl. Three CYP72As and a Tau class glutathione S-transferase, markedly upregulated in resistant plants, potentially played pivotal roles in the multiple-herbicide-resistance phenotype.
研究领域:
植物科学
·
杂草科学
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分子生物学
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生物化学
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产品关联
DOI
PubMed
高影响因子
LANGMUIR
·
2025
·
IF 3.9
Ziqi Zhang,Yue Jiang,Xinyu Zhao,Jianbo Qiao,Guanqun Du,Yaxun Fan,Yilin Wang
Surfactants are essential components of pesticide adjuvants, facilitating the solubilization of active ingredients, promoting droplet deposition on hydrophobic or superhydrophobic leaf surfaces, and enhancing uptake by plant tissues. However, the effect of deposited surfactant droplets on the interactions with plant waxes remains poorly understood. In this study, spherical micelles with tunable hydrophobicity were prepared by assembling fatty acids of varying alkyl chain lengths─decanoic (C10), lauric (C12), myristic (C14), and palmitic (C16) acids─with the branched organic base tetrabutylammonium hydroxide. Aqueous droplets containing more hydrophobic micelles exhibit slower retraction upon a high-speed impact on hydrophobic wax films, maintain larger contact areas during evaporation, and demonstrate a stronger solubilization of hydrophobic pesticides. Increasing the chain length of the fatty acid enhances both micellar self-assembly and surface activity in solution. To mimic plant leaf wax, 1-octacosanol films with a water contact angle of ∼120° were employed. Micelles with higher hydrophobicity display increased surface activity, faster molecular diffusion, and stronger interactions with wax molecules, resulting in larger retention areas after deposition and evaporation. These interactions also improve the fluidity of the wax layer, potentially facilitating pesticide penetration into the leaves. This work highlights the critical role of micelle–wax interactions in determining surfactant performance as pesticide adjuvants and provides insights into optimizing droplet behavior and pesticide efficacy.
研究领域:
农业化学
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胶体科学
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农药科学
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表面科学
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植物生物物理学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF BASIC MICROBIOLOGY
·
2022
·Vol. 62
·期 7
·843-856
·
IF 2.65
Zihui Ma,Xiaoyan Liu,Yutong Liu,Wei Chen,Chengtao Wang
Melanin is a natural pigment ubiquitously present in living organisms, including bacteria, fungi, plants, and animals. Melanin produced by the edible mushroom Auricularia auricula has a remarkable potential for resource development. Several A. auricula strains planted across China were collected and analyzed for mycelial growth rate and colony red, green, blue (RGB) value for color block. Further, the effects of various nutrients on melanin formation, including different carbon and nitrogen sources were evaluated to optimize the medium for submerged fermentation. The pathways involved in the biosynthesis of melanin in A. auricula were investigated using an enzyme inhibitor assay and intermediate determination. In addition, the functional activity of purified A. auricula melanin was assessed. The highest melanin yield (1.797 g/L) was displayed by strain AU-3 in medium I. A. auricula melanin was composed of eumelanin, pheomelanin, and 1,8-dihydroxynaphthalene melanin, and the biosynthetic pathways involved were Raper–Mason and 1,8-dihydroxynaphthalene melanin pathway. In addition, melanin purified from A. auricula exhibited substantial antioxidant, antibacterial, and antitumor activities.
研究领域:
真菌学
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生物技术
·
药理学
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产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）