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cAMP: the true second messenger in transcriptional auxin signaling cAMP:生长素转录信号的第二信使
Pub Date : 2025-09-01 DOI: 10.1016/j.aac.2025.06.002
Sisi Liu , Chunli Chen
Auxins were the first of the major plant hormones and played key roles in plant growth and development. Auxin triggered gene expression through several mechanisms. The canonical textbook model is that auxin binds to TIR1/AFB receptors and stabilizes their interaction with Aux/IAA repressors, leading to their ubiquitination and degradation, which results in activation of ARFs transcription factors. The recent study published in Nature by Jiří Friml and co-authors updated the view on gene expression regulated by auxin. The role of TIR-produced cAMP was confirmed to be the second messenger in transcriptional auxin signaling. The conclusions raised in this Nature article shift the paradigm about the regulation of plant growth and development by auxin to the modulation of cAMP production and its interaction with candidate targets.
生长素是植物的主要激素之一,在植物生长发育过程中起着关键作用。生长素通过几种机制触发基因表达。经典的教科书模型是生长素与TIR1/AFB受体结合并稳定其与Aux/IAA抑制因子的相互作用,导致其泛素化和降解,从而激活ARFs转录因子。最近由Jiří Friml和合著者发表在《自然》杂志上的研究更新了关于生长素调节基因表达的观点。tir产生的cAMP被证实是生长素转录信号传导的第二信使。这篇自然文章中提出的结论将生长素调节植物生长发育的范式转变为cAMP产生的调节及其与候选靶点的相互作用。
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引用次数: 0
Small-giants in agriculture: How can nanoparticles improve cereal biofortification? 农业中的小巨人:纳米颗粒如何改善谷物生物强化?
Pub Date : 2025-09-01 DOI: 10.1016/j.aac.2025.06.003
Adriana Morfín-Gutiérrez , Josué Israel García-López , Norma A. Ruiz-Torres , Perpetuo Álvarez-Vázquez , Agustín Hernández-Juárez
Micronutrient deficiency is a significant global issue that results in diets lacking adequate vitamins and minerals. Low nutrient levels are primarily attributed to crops cultivated in soils with insufficient nutrient concentration and availability, compounded by abiotic stress that adversely affects proper plant growth and development. The introduction of alternative crops through nanotechnology has emerged as a widely adopted strategy for enhancing sustainable crop production. This approach harnesses various nanoparticles, minimizing the environmental impact associated with traditional chemical fertilizers. Ranging in size from 1 to 100 nm, these nanoparticles exhibit diverse morphologies, enabling easy internalization into plants via stomata and roots. Once absorbed, they are transported to the xylem and undergo numerous physiological and metabolic processes. Consequently, employing nanoparticles as nanofertilizers, applicable through foliar or root methods, and pre-germination treatments for seeds, represents a promising solution for crop biofortification and, ultimately, addressing global malnutrition concerns.
微量营养素缺乏是一个重大的全球性问题,导致饮食中缺乏足够的维生素和矿物质。营养水平低的主要原因是在养分浓度和可用性不足的土壤中种植的作物,再加上对植物正常生长和发育不利的非生物胁迫。通过纳米技术引进替代作物已经成为一种被广泛采用的提高可持续作物生产的战略。这种方法利用了各种纳米颗粒,最大限度地减少了与传统化肥相关的环境影响。这些纳米颗粒的大小从1纳米到100纳米不等,具有多种形态,易于通过气孔和根内化到植物中。一旦被吸收,它们被运送到木质部,并经历许多生理和代谢过程。因此,采用纳米颗粒作为纳米肥料,通过叶面或根部方法施用,并对种子进行发芽前处理,代表了作物生物强化并最终解决全球营养不良问题的一个有希望的解决方案。
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引用次数: 0
Mandimycin: A phospholipid-targeting natural polyene macrolide overcoming multidrug resistance in invasive fungal infections 下颌骨霉素:一种以磷脂为靶点的天然多烯大环内酯类药物,可克服侵袭性真菌感染的多药耐药
Pub Date : 2025-09-01 DOI: 10.1016/j.aac.2025.04.003
Gizachew Mulugeta Manahelohe , Xin-Ying Zhao , Jie Gao , Zhaoxia Chen , Bing Jin , Qiang Sha , Yu-Cheng Gu , Ming-Zhi Zhang
Developing novel anti-infective drugs is essential to combat antimicrobial resistance, address emerging pathogens, and safeguard global health against evolving infectious threats. A recent publication in the esteemed journal Nature by Qisen Deng et al. reported on the comprehensive evaluation of the therapeutic efficacy of mandimycin against multidrug-resistant (MDR) fungal pathogens. The polyene macrolide antifungal antibiotic, mandimycin, was discovered using a phylogeny-guided natural-product discovery platform. Authors utilized various in vivo mouse models such as systemic and soft-tissue infections to assess the antifungal activity of mandimycin. The efficacy was measured by quantifying the fungal burden in major organs and assessing survival rates. In systemic infections, mandimycin demonstrated significant dose-dependent antifungal efficacy, as compared to amphotericin B, particularly in cases where the latter was ineffective against MDR C. auris. Furthermore, mandimycin showed a favorable safety profile, with low toxicity and no observed side effects at effective doses. The study's findings contribute valuable insights into the potential of mandimycin as a novel antifungal agent, offering hope for improved treatment options against challenging fungal infections. The results pave the way for further research and clinical applications in the fight against antifungal resistance.
开发新型抗感染药物对于对抗抗菌素耐药性、应对新出现的病原体以及保护全球健康免受不断演变的传染性威胁至关重要。Qisen Deng等人最近在《自然》杂志上发表的一篇文章报道了对曼迪霉素治疗多药耐药(MDR)真菌病原体疗效的综合评价。多烯大环内酯类抗真菌抗生素,下颌骨霉素,是使用系统发育引导的天然产品发现平台发现的。作者利用各种体内小鼠模型,如全身和软组织感染来评估下颌骨霉素的抗真菌活性。通过量化主要器官的真菌负荷和评估存活率来衡量疗效。在全系统感染中,与两性霉素B相比,下颌骨霉素显示出显著的剂量依赖性抗真菌功效,特别是在后者对耐多药C. auris无效的情况下。此外,在有效剂量下,下颌骨霉素显示出良好的安全性,毒性低,没有观察到副作用。这项研究的发现对下颌骨霉素作为一种新型抗真菌药物的潜力提供了有价值的见解,为改善治疗真菌感染的选择提供了希望。这一结果为进一步研究和临床应用抗真菌耐药性铺平了道路。
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引用次数: 0
Science:Core regulator of rice immunity: The role of classical protein complexes on homeostasis and multipathogen resistance 科学:水稻免疫的核心调节因子:经典蛋白复合物在体内平衡和多病原体抗性中的作用
Pub Date : 2025-06-01 DOI: 10.1016/j.aac.2025.03.001
Shutian Liu, Zenglong Chen
Plants have evolved complex immune networks to adapt to survival needs, and their immune mechanisms have unique regulatory patterns to cope with different environments. In rice, the maintenance of immune balance involves the synergistic action of many factors. Yue Wu et al. 's latest research results on the immunomodulatory mechanism of rice (ROD1 and the interaction between various proteins in rice) are introduced in this paper.
植物进化出复杂的免疫网络以适应生存需要,其免疫机制具有独特的调节模式以应对不同的环境。在水稻中,免疫平衡的维持涉及多种因素的协同作用。吴玥等。本文介绍了近年来国内外学者在水稻免疫调节机制(ROD1及水稻各蛋白间的相互作用)方面的最新研究成果。
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引用次数: 0
Discovery of novel D/L-camphor derivatives containing oxime ester as fungicide candidates: Antifungal activity, structure-activity relationship and preliminary mechanistic study 含肟酯的新型D/ l -樟脑衍生物的发现:抗真菌活性、构效关系及初步机理研究
Pub Date : 2025-06-01 DOI: 10.1016/j.aac.2024.11.007
Peng Dai , Zihua Ma , Huizhen Xue , Kaili Xie , Yufei Li , Yafang Sun , Qing Xia , Mingzhi Zhang , Yu-Cheng Gu , Weihua Zhang
To develop new environmentally friendly fungicides, we designed and synthesized a novel series of D/L-configured camphor oxime ester derivatives based on the natural product camphor as a lead compound. We investigated the in vitro antifungal activity of these compounds against six common plant pathogenic fungi. Among them, compounds B1-6, B1-17 and B2-6 displayed great in vitro activity against Rhizoctonia solani with EC50 values of 7.28, 4.64, and 7.62 μg/mL. The HOMO and LUMO calculations indicated that strong electron-withdrawing halogen elements exhibit better activity compared to electron-donating alkyl groups. Preliminary mechanistic studies, using SEM and TEM, indicated that compound B1-17 induced disordered entanglement of hyphae, shrinkage of hyphal surfaces, and vacuole swelling and rupture, which disrupted normal hyphal growth. Additionally, compound B1-17 induced the production and accumulation of ROS, disrupted MMP, and effectively inhibited the germination and formation of sclerotia in Rhizoctonia solani. These compounds hold potential as new antifungal agents for further research.
为了开发新型环保型杀菌剂,我们以天然产物樟脑为先导化合物,设计合成了一系列D/ l构型的新型樟脑肟酯衍生物。研究了这些化合物对6种常见植物病原菌的体外抑菌活性。其中,化合物B1-6、B1-17和B2-6对茄枯丝核菌具有较强的抑菌活性,EC50值分别为7.28、4.64和7.62 μg/mL。HOMO和LUMO计算表明,强吸电子的卤素元素比给电子的烷基具有更好的活性。通过扫描电镜(SEM)和透射电镜(TEM)的初步机理研究表明,化合物B1-17导致菌丝纠缠紊乱,菌丝表面收缩,液泡膨胀和破裂,破坏了菌丝的正常生长。此外,化合物B1-17诱导了枯丝核菌ROS的产生和积累,破坏了MMP,有效抑制了菌核的萌发和形成。这些化合物有潜力作为新的抗真菌剂进行进一步的研究。
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引用次数: 0
Melatonin—Angel of plant growth regulation and protection 褪黑激素——植物生长调节和保护天使
Pub Date : 2025-06-01 DOI: 10.1016/j.aac.2025.01.001
Huanyu Cai , Jie Li , Jun Li, Huailong Teng
Melatonin (N-Acetyl-5-methoxytryptamine), an endogenously synthesized indoleamine, exerts pleiotropic effects in plant physiology by interacting with other phytohormones, thereby synergistically regulating plant growth, development, and stress responses. Recent research has also indicated that melatonin derivatives could be further developed as promising antifungal candidates. Given the significant roles of melatonin, considerable efforts have been devoted to studying its potent functions and underlying mechanisms. This review outlines recent advancements in understanding the roles of melatonin in regulating plant growth and its potential synergistic interactions with pathogens. Additionally, we present our perspectives aimed at elucidating the antifungal mechanisms of melatonin and its derivatives, which could facilitate the development of naturally sourced fungicides and offer innovative strategies for pesticide discovery.
褪黑素(N-Acetyl-5-methoxytryptamine)是一种内源性合成的吲哚胺,通过与其他植物激素相互作用,在植物生理中发挥多效作用,协同调节植物的生长发育和胁迫反应。最近的研究也表明,褪黑素衍生物可以作为有前途的抗真菌候选物进一步开发。鉴于褪黑激素的重要作用,人们对其潜在的功能和机制进行了大量的研究。本文综述了褪黑素在调节植物生长中的作用及其与病原体的潜在协同作用方面的最新进展。此外,我们提出了我们的观点,旨在阐明褪黑素及其衍生物的抗真菌机制,这可以促进天然来源的杀菌剂的开发,并为农药发现提供创新的策略。
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引用次数: 0
Optimizing role assignment for scaling innovations through AI in agricultural frameworks: An effective approach 优化角色分配,通过农业框架中的人工智能扩大创新规模:一种有效的方法
Pub Date : 2025-06-01 DOI: 10.1016/j.aac.2024.07.004
Sonia Bisht, Ranjana, Swapnila Roy

Context

In the dynamic and constantly evolving world of agriculture, promoting innovation and ensuring sustainable growth are crucial. A planned division of tasks and responsibilities within agricultural systems, known as efficient role allocation, is necessary to make this vision a reality. Climate-smart agriculture (CSA) movement enjoys widespread support from the research and development community because it seeks to improve livelihoods in response to climate change.

Objective

This study explores an innovative approach to optimizing role assignment within agricultural frameworks to effectively scale AI-driven innovations. By leveraging advanced algorithms and machine learning techniques, the research aims to streamline the allocation of tasks and responsibilities among various stakeholders, including farmers, agronomists, technicians, and AI systems.

Methods

The methodology involves the development of a dynamic role assignment model that considers factors such as expertise, resource availability, and real-time environmental data. This model is tested in various agricultural scenarios to evaluate its impact on operational efficiency and innovation scalability. The findings demonstrate that optimized role assignment not only enhances the performance of AI applications but also fosters a collaborative ecosystem that is adaptable to changing agricultural demands.

Results

& Discussion:This research finds a number of elements that affect how well duties are distributed within agricultural frameworks, including organizational frameworks, leadership, resource accessibility, and cooperative efforts through AI. In addition to advocating for its comprehensive integration into the sector's culture, this paper offers a collection of best practices and techniques for optimizing role allocation in agriculture. Additionally, the study gives a thorough overview, summary, and analysis of a few papers that are specifically concerned with scaling innovation in the field of agricultural research for development.

Significance

Furthermore, the study highlights the potential of AI to transform traditional farming practices, reduce labor-intensive processes, and improve decision-making accuracy. The proposed approach serves as a blueprint for agricultural enterprises aiming to adopt AI technologies while ensuring optimal utilization of human and technological resources. By addressing the challenges of role ambiguity and resource allocation, this research contributes to the broader goal of achieving sustainable and resilient agricultural systems through technological innovation.
在充满活力和不断变化的农业世界中,促进创新和确保可持续增长至关重要。要使这一愿景成为现实,必须在农业系统内有计划地划分任务和责任,即有效的角色分配。气候智慧型农业(CSA)运动寻求改善生计以应对气候变化,因此得到了研发界的广泛支持。本研究探索了一种优化农业框架内角色分配的创新方法,以有效地扩大人工智能驱动的创新。通过利用先进的算法和机器学习技术,该研究旨在简化包括农民、农艺师、技术人员和人工智能系统在内的各种利益相关者之间的任务和责任分配。方法该方法涉及动态角色分配模型的开发,该模型考虑了诸如专业知识、资源可用性和实时环境数据等因素。该模型在各种农业场景中进行了测试,以评估其对运营效率和创新可扩展性的影响。研究结果表明,优化的角色分配不仅可以提高人工智能应用的性能,还可以培养一个适应不断变化的农业需求的协作生态系统。讨论:本研究发现了一些影响农业框架内职责分配的因素,包括组织框架、领导力、资源可及性和通过人工智能进行的合作努力。除了提倡将其全面融入农业文化之外,本文还提供了优化农业角色分配的最佳实践和技术集合。此外,该研究对一些专门关注农业研究促进发展领域的规模创新的论文进行了全面的概述、总结和分析。此外,该研究还强调了人工智能在改变传统农业实践、减少劳动密集型流程和提高决策准确性方面的潜力。该方法为旨在采用人工智能技术的农业企业提供了蓝图,同时确保人力和技术资源的最佳利用。通过解决角色模糊和资源分配的挑战,本研究有助于通过技术创新实现可持续和有弹性的农业系统这一更广泛的目标。
{"title":"Optimizing role assignment for scaling innovations through AI in agricultural frameworks: An effective approach","authors":"Sonia Bisht,&nbsp;Ranjana,&nbsp;Swapnila Roy","doi":"10.1016/j.aac.2024.07.004","DOIUrl":"10.1016/j.aac.2024.07.004","url":null,"abstract":"<div><h3>Context</h3><div>In the dynamic and constantly evolving world of agriculture, promoting innovation and ensuring sustainable growth are crucial. A planned division of tasks and responsibilities within agricultural systems, known as efficient role allocation, is necessary to make this vision a reality. Climate-smart agriculture (CSA) movement enjoys widespread support from the research and development community because it seeks to improve livelihoods in response to climate change.</div></div><div><h3>Objective</h3><div>This study explores an innovative approach to optimizing role assignment within agricultural frameworks to effectively scale AI-driven innovations. By leveraging advanced algorithms and machine learning techniques, the research aims to streamline the allocation of tasks and responsibilities among various stakeholders, including farmers, agronomists, technicians, and AI systems.</div></div><div><h3>Methods</h3><div>The methodology involves the development of a dynamic role assignment model that considers factors such as expertise, resource availability, and real-time environmental data. This model is tested in various agricultural scenarios to evaluate its impact on operational efficiency and innovation scalability. The findings demonstrate that optimized role assignment not only enhances the performance of AI applications but also fosters a collaborative ecosystem that is adaptable to changing agricultural demands.</div></div><div><h3>Results</h3><div>&amp; Discussion:This research finds a number of elements that affect how well duties are distributed within agricultural frameworks, including organizational frameworks, leadership, resource accessibility, and cooperative efforts through AI. In addition to advocating for its comprehensive integration into the sector's culture, this paper offers a collection of best practices and techniques for optimizing role allocation in agriculture. Additionally, the study gives a thorough overview, summary, and analysis of a few papers that are specifically concerned with scaling innovation in the field of agricultural research for development<strong>.</strong></div></div><div><h3>Significance</h3><div>Furthermore, the study highlights the potential of AI to transform traditional farming practices, reduce labor-intensive processes, and improve decision-making accuracy. The proposed approach serves as a blueprint for agricultural enterprises aiming to adopt AI technologies while ensuring optimal utilization of human and technological resources. By addressing the challenges of role ambiguity and resource allocation, this research contributes to the broader goal of achieving sustainable and resilient agricultural systems through technological innovation.</div></div>","PeriodicalId":100027,"journal":{"name":"Advanced Agrochem","volume":"4 2","pages":"Pages 106-113"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141844658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
PDAI: A green pesticide molecule design technology platform driven by high-performance computing and artificial intelligence PDAI:高性能计算与人工智能驱动的绿色农药分子设计技术平台
Pub Date : 2025-06-01 DOI: 10.1016/j.aac.2025.01.004
Ziling Zhu , Mengzhu Jia, Hao Zhou, Fan Wang
Pesticides are integral to agricultural productivity and food security. Despite the notable advancements in Computer Aided Drug Design (CADD) and Artificial Intelligence Drug Discovery (AIDD) in pharmaceuticals, their application in the pesticide sector remains underutilized. The complexity and non-user-friendly interfaces of these technologies have impeded their adoption by non-specialists, reducing their influence on pesticide creation. To overcome these obstacles, the Pesticide Discovery Artificial Intelligence (PDAI), a pioneering platform specifically tailored for the molecular design of pesticides would be a very useful tool. PDAI streamlines the innovation process, from target identification to the generation of viable pesticide candidates, optimizing key steps and simplifying the overall design workflow. This user-friendly platform significantly reduces the barriers for non-specialists, making the pesticide design process more accessible and cost-effective. Its innovative strategy promotes interdisciplinary cooperation and accessibility, inviting a broader community to advance pesticide research. For more comprehensive information of PDAI, please click on the website https://digitalpesticide.com.
农药是农业生产力和粮食安全不可或缺的组成部分。尽管计算机辅助药物设计(CADD)和人工智能药物发现(AIDD)在制药领域取得了显著进展,但它们在农药领域的应用仍未得到充分利用。这些技术的复杂性和非用户友好界面阻碍了非专业人员采用它们,减少了它们对农药创造的影响。为了克服这些障碍,农药发现人工智能(PDAI)是一个专门为农药分子设计量身定制的开创性平台,将是一个非常有用的工具。PDAI简化了创新过程,从目标识别到产生可行的候选农药,优化了关键步骤,简化了整体设计工作流程。这个用户友好的平台大大减少了非专业人员的障碍,使农药设计过程更容易获得和具有成本效益。其创新战略促进跨学科合作和可及性,邀请更广泛的社区推进农药研究。更多关于PDAI的详细信息,请点击网站https://digitalpesticide.com。
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引用次数: 0
Engineering living root with mechanical stimulation derived from reciprocating compression in a double network hydrogel as elastic soil 工程活根受机械刺激而产生的往复压缩在双网状水凝胶中作为弹性土
Pub Date : 2025-06-01 DOI: 10.1016/j.aac.2024.10.001
Qiye Wu, Jinchun Xie, Junfu Li, Yongjun Men
The root system actively reacts to mechanical stimuli in its environment, transmitting mechanical signals to optimize the utilization of environmental resources. While the mechanical impedance created by the growth medium serves as the primary source of stimulation for the roots, extensive research has focused on the roots' response to static mechanical stimulation. However, the impact of dynamic mechanical stimulation on root phenotype remains underexplored. In this study, we utilized a low acyl gellan gum/polyacrylamide (GG/PAM) double network elastic hydrogel as the growth medium for rapeseed. We constructed a mechanical device to investigate the effects of reciprocating extrusion stimulation on the growth of the rapeseed root system. After three weeks of mechanical stimulation, the root system exhibited a significant increase in lateral roots. This branching enhanced the roots' anchoring and penetration into the hydrogel, thereby improving the root system's adaptability to its environment. Our findings offer valuable data and insights into the effects of reciprocating mechanical stimulation on root growth, providing a new way for engineering root phenotype.
根系对环境中的机械刺激作出积极反应,传递机械信号,优化利用环境资源。虽然生长介质产生的机械阻抗是根系的主要刺激来源,但广泛的研究集中在根系对静态机械刺激的响应上。然而,动态机械刺激对根系表型的影响仍未得到充分研究。本研究采用低酰基结冷胶/聚丙烯酰胺(GG/PAM)双网弹性水凝胶作为油菜籽的生长介质。为了研究往复挤压刺激对油菜籽根系生长的影响,设计了一种机械装置。机械刺激3周后,根系侧根显著增加。这种分支增强了根的锚定和渗透到水凝胶中,从而提高了根系对环境的适应性。我们的发现为研究往复机械刺激对根系生长的影响提供了有价值的数据和见解,为根系表型的工程化提供了新的途径。
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引用次数: 0
In silico modeling and experimental validation of 2-oxoimidazolidin-4-sulfonamides as low-toxicity fungicides against Phytophthora infestans 2-氧咪唑烷-4-磺酰胺作为抗疫霉菌的低毒杀菌剂的计算机模拟和实验验证
Pub Date : 2025-06-01 DOI: 10.1016/j.aac.2024.11.005
Vasyl Kovalishyn, Diana Hodyna, Ivan Semenyuta, Volodymyr Brovarets, Oleh Shablykin, Svitlana Chumachenko, Larysa Metelytsia
Phytophthora infestans control is a long-standing problem that has caused ongoing difficulties and brought limited success for over a century. Traditional methods, such as fungicides, have drawbacks including high cost, restrictions on organic farming, potential risks to the environment and human health, and the development of resistant strains. In this study, we employed cutting-edge computer-based techniques, including Quantitative Structure-Activity Relationship (QSAR) modeling and molecular docking simulations, to uncover new fungicidal compounds and gain insights into their specific mechanisms of action against P. infestans. QSAR modeling on the number of compounds tested as P. infestans inhibitors was performed using an interactive OCHEM web platform. The predictive ability of the developed classification models had a balanced accuracy (BA) of 77–85 % for the training set and BA = 89–93 % for the validation external test set. During the in vitro testing against P. infestans, thirteen synthesized 2-oxoimidazolidine-4-sulfonamides demonstrated inhibition rates, ranging from 23.6 % to 87.4 %. The fungicidal potential of six of these fungicides ranged from 79.3 % to 87.4 %, which is comparable to the activity of known fungicides. Acute toxicity results using the well-known aquatic marker Daphnia magna showed that the most active sulfonamides 3d, 3f, 3h, 3j, 3k, and 3l, with LC50 values ranging from 13.7 to 52.9 mg/L, are low-toxicity compounds. The molecular docking results demonstrated a potential mechanism of the antifungal action of the studied 2-oxoimidazolidin-4-sulfonamide derivatives via the inhibition of fungal CYP51, a sterol biosynthesis enzyme.
一个多世纪以来,控制疫霉是一个长期存在的问题,造成了持续的困难,取得了有限的成功。传统的方法,如杀菌剂,有一些缺点,包括成本高,对有机农业的限制,对环境和人类健康的潜在风险,以及抗性菌株的发展。在这项研究中,我们采用了尖端的基于计算机的技术,包括定量结构-活性关系(QSAR)建模和分子对接模拟,以发现新的杀真菌化合物,并深入了解它们对病原菌的具体作用机制。使用交互式OCHEM网络平台对检测为病原菌抑制剂的化合物数量进行QSAR建模。所建立的分类模型在训练集的预测能力为77 ~ 85%,在验证外部测试集的预测能力为89 ~ 93%。在体外抑菌试验中,13种合成的2-氧咪唑烷-4-磺胺类药物的抑菌率为23.6% ~ 87.4%。其中6种杀菌剂的杀菌力在79.3% ~ 87.4%之间,与已知杀菌剂的活性相当。水蚤的急性毒性实验结果表明,活性最强的磺胺类化合物3d、3f、3h、3j、3k和3l的LC50值在13.7 ~ 52.9 mg/L之间,为低毒化合物。分子对接结果表明,所研究的2-氧咪唑烷-4-磺酰胺衍生物的抗真菌作用可能是通过抑制真菌固醇生物合成酶CYP51来实现的。
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引用次数: 0
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Advanced Agrochem
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