Pyrimidine is a widely used compound in pesticides and medicine,with over 60 commercial pesticides containing a pyrimidine structure.Examples include the insecticide flufenerim,herbicide nicosulfuron,fungicide mepanip...Pyrimidine is a widely used compound in pesticides and medicine,with over 60 commercial pesticides containing a pyrimidine structure.Examples include the insecticide flufenerim,herbicide nicosulfuron,fungicide mepanipyrim,antiviral agent ningnanmycin,and plant growth regulator ancymidol.This paper reviews the characteristics from 2014 to 2024 of highly active pyrimidine-containing compounds and their biological activities,focusing on insecticidal,herbicidal,antibacterial,antiviral,and plant growth regulation properties.The goal is to provide insights for the design and synthesis of new pyrimidine-based pesticide candidates.展开更多
Plant bacterial diseases cause significant harm to agricultural production because of their frequent,intermittent and regional outbreaks.Currently,chemical control is still a more effective method for bacterial diseas...Plant bacterial diseases cause significant harm to agricultural production because of their frequent,intermittent and regional outbreaks.Currently,chemical control is still a more effective method for bacterial disease.To develop new,efficient and safe antibacterial agrochemicals,we summarize the research progress of compounds with antibacterial activities in the past ten years,classify them according to their active skeletons,and discuss their structure-activity relationships and mechanisms of action.Finally,the development trend of antibacterial agrochemicals was prospected.This review provides valuable information for the development of antibacterial agrochemicals.展开更多
近年来,深度学习模型在农药发现和从头分子设计方面取得了显著进展。然而目前用于农药分子设计的深度生成模型中,基于骨架的分子生成模型较少。并且基于骨架的分子生成方法面临着生成分子质量和多样性不足的挑战。为此,该研究提出了一...近年来,深度学习模型在农药发现和从头分子设计方面取得了显著进展。然而目前用于农药分子设计的深度生成模型中,基于骨架的分子生成模型较少。并且基于骨架的分子生成方法面临着生成分子质量和多样性不足的挑战。为此,该研究提出了一种基于骨架结构的循环神经网络模型(multi head attention-recurrent neural network,MHA-RNN),首先生成简化分子线性输入规范(simplified molecular input line entry system,SMILES)格式的分子骨架,然后对骨架进行装饰以生成新的分子。试验结果表明,模型生成的分子在有效性、新颖性和唯一性方面分别达到了97.18%、99.87%和100.00%。此外,生成分子在脂水分配系数(logarithm of partition coefficient,LogP)、拓扑极性表面积(topological polar surface area,TPSA)、相对分子质量(molecular weight,MW)、类药性(quantitative estimate of drug-likeness,QED)、氢键受体(hydrogen bond acceptor,HBA)、氢键供体(hydrogen bond donor,HBD)、旋转键数(rotatable bonds,RotB)等性质上的分布与现有分子高度相似,研究结果为农药新药研发提供了技术支持与参考。展开更多
Smart pesticide delivery systems based on stimuli-responsive nanocarriers have attracted considerable attention because of their potential to enhance pesticide efficiency while reducing environmental risks.In this stu...Smart pesticide delivery systems based on stimuli-responsive nanocarriers have attracted considerable attention because of their potential to enhance pesticide efficiency while reducing environmental risks.In this study,a novel p H/glutathione dual-responsive pesticide delivery system was constructed through the synthesis of disulfide-bridged hollow mesoporous organosilica nanospheres(HMONs)via the St??ber method,followed by poly(acrylic acid)(PAA)coating through distillation-precipitation polymerization to form HMONs@PAA nanocomposites.The resulting abamectin-loaded system(Abamectin-HMONs@PAA)demonstrated a 12.73% pesticide loading capacity and significantly improved photostability,retaining twice as much active ingredient as free abamectin after 250 h of UV irradiation(36 W).Release studies revealed p H-and glutathione-dependent characteristics,with cumulative releases in acidic conditions exceeding those in neutral and alkaline environments by 18.66% and 40.98%,respectively,and a 14.2% increase in glutathione-containing solution(0.2 mmol·L^(-1) in 70% ethanol)after 97 h.Bioassays showed superior performance against Plutella xylostella,with a 13.33% reduction in survival rate compared to conventional suspension at equivalent dosage(40 mg·L^(-1)),while maintaining efficacy after extensive rainfall simulation(20 events over 10 days).This study provides a promising approach for developing environmentally responsive nanopesticides with enhanced durability and controlled-release properties,offering significant potential for sustainable crop protection.展开更多
基金support is provided by the National Natural Science Foundation of China(No.32472623)the Science and Technology Plan Project of Guizhou Province(No.Qiankehezhicheng[2024]084)+3 种基金the Program of Introducing Talents to Chinese Universities(No.D20023)the Central Government Guides Local Science and Technology Development Fund Projects(No.Qiankehezhongyindi(2023)001)the Frontiers Science Centre for Asymmetric Synthesis and Medicinal Molecules,Department of Education,Guizhou Province(No.Qianjiaohe KY(2020)004)the specific research fund ofThe Innovation Platform for Academicians of Hainan Province(No.SQ2020PTZ0009).
文摘Pyrimidine is a widely used compound in pesticides and medicine,with over 60 commercial pesticides containing a pyrimidine structure.Examples include the insecticide flufenerim,herbicide nicosulfuron,fungicide mepanipyrim,antiviral agent ningnanmycin,and plant growth regulator ancymidol.This paper reviews the characteristics from 2014 to 2024 of highly active pyrimidine-containing compounds and their biological activities,focusing on insecticidal,herbicidal,antibacterial,antiviral,and plant growth regulation properties.The goal is to provide insights for the design and synthesis of new pyrimidine-based pesticide candidates.
基金The financial support from the National Natural Science Foundation of China (No.31972290)National Key Research and Development Program of China (No.2022YFD1700300)。
文摘Plant bacterial diseases cause significant harm to agricultural production because of their frequent,intermittent and regional outbreaks.Currently,chemical control is still a more effective method for bacterial disease.To develop new,efficient and safe antibacterial agrochemicals,we summarize the research progress of compounds with antibacterial activities in the past ten years,classify them according to their active skeletons,and discuss their structure-activity relationships and mechanisms of action.Finally,the development trend of antibacterial agrochemicals was prospected.This review provides valuable information for the development of antibacterial agrochemicals.
文摘近年来,深度学习模型在农药发现和从头分子设计方面取得了显著进展。然而目前用于农药分子设计的深度生成模型中,基于骨架的分子生成模型较少。并且基于骨架的分子生成方法面临着生成分子质量和多样性不足的挑战。为此,该研究提出了一种基于骨架结构的循环神经网络模型(multi head attention-recurrent neural network,MHA-RNN),首先生成简化分子线性输入规范(simplified molecular input line entry system,SMILES)格式的分子骨架,然后对骨架进行装饰以生成新的分子。试验结果表明,模型生成的分子在有效性、新颖性和唯一性方面分别达到了97.18%、99.87%和100.00%。此外,生成分子在脂水分配系数(logarithm of partition coefficient,LogP)、拓扑极性表面积(topological polar surface area,TPSA)、相对分子质量(molecular weight,MW)、类药性(quantitative estimate of drug-likeness,QED)、氢键受体(hydrogen bond acceptor,HBA)、氢键供体(hydrogen bond donor,HBD)、旋转键数(rotatable bonds,RotB)等性质上的分布与现有分子高度相似,研究结果为农药新药研发提供了技术支持与参考。
基金financially supported by the Jiangsu Forestry Science and Technology Innovation and Promotion Project(No.LYKJ-Nanjing[2022]02)the Jiangsu Agricultural Science and Technology Innovation Fund(No.CX(23)3090)。
文摘Smart pesticide delivery systems based on stimuli-responsive nanocarriers have attracted considerable attention because of their potential to enhance pesticide efficiency while reducing environmental risks.In this study,a novel p H/glutathione dual-responsive pesticide delivery system was constructed through the synthesis of disulfide-bridged hollow mesoporous organosilica nanospheres(HMONs)via the St??ber method,followed by poly(acrylic acid)(PAA)coating through distillation-precipitation polymerization to form HMONs@PAA nanocomposites.The resulting abamectin-loaded system(Abamectin-HMONs@PAA)demonstrated a 12.73% pesticide loading capacity and significantly improved photostability,retaining twice as much active ingredient as free abamectin after 250 h of UV irradiation(36 W).Release studies revealed p H-and glutathione-dependent characteristics,with cumulative releases in acidic conditions exceeding those in neutral and alkaline environments by 18.66% and 40.98%,respectively,and a 14.2% increase in glutathione-containing solution(0.2 mmol·L^(-1) in 70% ethanol)after 97 h.Bioassays showed superior performance against Plutella xylostella,with a 13.33% reduction in survival rate compared to conventional suspension at equivalent dosage(40 mg·L^(-1)),while maintaining efficacy after extensive rainfall simulation(20 events over 10 days).This study provides a promising approach for developing environmentally responsive nanopesticides with enhanced durability and controlled-release properties,offering significant potential for sustainable crop protection.
