Toxicity evaluation

毒性评价
  • 文章类型: Journal Article
    Alternariol(AOH),一种新兴的霉菌毒素,不可避免地广泛存在于各种食品和饲料商品中,谷物和水果特别容易受到影响,引起了全球对其对人类和牲畜健康的危害的关注。开发生态友好和有效的战略来净化AOH一直是一项紧迫的任务。这项研究为利用粗大豆壳过氧化物酶作为降解AOH的强大生物催化剂提供了见解。结果证实,粗大豆壳过氧化物酶(SHP)可以通过使用H2O2作为共底物来催化AOH的氧化。在pH4.0-8.0,42-57°C下记录了SHP催化的AOH降解的最佳反应条件,并且H2O2浓度为100-500μM。质量分析阐明了粗SHP通过羟基化和甲基化降解AOH。此外,毒理学分析表明,粗SHP催化的AOH降解使这种霉菌毒素的肝毒性解毒。进一步评估了粗SHP降解食品基质中AOH的性能,发现该酶剂可以在小麦粉中实现77%的AOH降解,84%的玉米粉,34%的葡萄汁,和26%的苹果汁。总的来说,这些发现确立了粗SHP作为有效AOH降解的有希望的候选者,在食品和饲料工业中具有潜在的应用。
    Alternariol (AOH), an emerging mycotoxin, inevitably exists widely in various food and feed commodities with cereals and fruits being particularly susceptible, raising global concerns over its harm to human and livestock health. The development of eco-friendly and efficient strategies to decontaminate AOH has been an urgent task. This study provided insight into the utilization of crude soybean hull peroxidase as a powerful biocatalyst for degrading AOH. The results confirmed that crude soybean hull peroxidase (SHP) could catalyze the oxidation of AOH by use of H2O2 as a co-substrate. The optimum reaction conditions for SHP-catalyzed AOH degradation were recorded at pH 4.0-8.0, at 42-57 °C, and at H2O2 concentration of 100-500 μM. Mass analysis elucidated the degradation of AOH through hydroxylation and methylation by crude SHP. Moreover, toxicological analysis indicated that crude SHP-catalyzed AOH degradation detoxified the hepatotoxicity of this mycotoxin. The performance of crude SHP to degrade AOH in food matrices was further evaluated, and it was found that the enzyme agent could achieve AOH degradation by 77% in wheat flour, 84% in corn flour, 34% in grape juice, and 26% in apple juice. Collectively, these findings establish crude SHP as a promising candidate for effective AOH degradation, with potential applications in the food and feed industry.
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  • 文章类型: Journal Article
    光催化已被证明是处理抗生素废水的一项优秀技术,但是参与该过程的每种活性物种对抗生素降解的影响尚不清楚。因此,以三聚氰胺和Ti3C2为前驱体,采用机械搅拌和超声辅助的一步煅烧方法,成功合成了S-方案异质结光催化剂Ti3C2/g-C3N4/TiO2。通过多重表征和功函数计算,详细研究了其形成机理。异质结光催化剂不仅使其能够保留具有强氧化和还原能力的活性物种,而且大大促进了光生载流子的分离和转移,在120分钟内对四环素(TC)表现出94.19%的优异降解效率。重要的是,优先攻击站点,降解途径,降解中间体及其在每个单一活性物种(·O2-,h+,·OH)首先通过设计实验进行了积极的探索和评估,福井函数理论计算,HPLC-MS,大肠杆菌毒性实验,ECOSAR计划。结果表明,·O2-对TC的首选攻击位点为高f值的O20,C7,C11,O21和N25原子。·O2-产生的中间体的毒性也低于h和·OH产生的中间体。
    Photocatalysis has been proven to be an excellent technology for treating antibiotic wastewater, but the impact of each active species involved in the process on antibiotic degradation is still unclear. Therefore, the S-scheme heterojunction photocatalyst Ti3C2/g-C3N4/TiO2 was successfully synthesized using melamine and Ti3C2 as precursors by a one-step calcination method using mechanical stirring and ultrasound assistance. Its formation mechanism was studied in detail through multiple characterizations and work function calculations. The heterojunction photocatalyst not only enabled it to retain active species with strong oxidation and reduction abilities, but also significantly promoted the separation and transfer of photo-generated carriers, exhibiting an excellent degradation efficiency of 94.19 % for tetracycline (TC) within 120 min. Importantly, the priority attack sites, degradation pathways, degradation intermediates and their ecological toxicity of TC under the action of each single active species (·O2-, h+, ·OH) were first positively explored and evaluated through design experiments, Fukui function theory calculations, HPLC-MS, Escherichia coli toxicity experiments, and ECOSAR program. The results indicated that the preferred attack sites of ·O2- on TC were O20, C7, C11, O21, and N25 atoms with high f+ value. The toxicity of intermediates produced by ·O2- was also lower than those produced by h+ and ·OH.
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  • 文章类型: Journal Article
    全氟和全氟烷基物质(PFAS),包含大量的异构化学物质,被认为是对人类健康和生态环境具有直接或潜在影响的典型新兴污染物。由于PFASs复杂而难以捉摸的毒理学特征,机器学习(ML)由于其在预测和数据分析方面的熟练程度,已越来越多地用于其毒性研究。这种整合有望成为环境毒理学的主要趋势,在计算技术迅速发展的推动下。这篇综述努力研究文献,以概括在PFAS的毒性研究中采用ML的不同目标:(1)利用ML建立具有不同毒性终点的PFAS的定量结构-活性关系(QSAR)模型,(2)通过ML和传统毒理学方法的协同作用,研究和证实不良结果途径(AOP),完善PFAS的毒性评估框架;(3)剖析和阐明已建立的ML模型的特征,以推进开放研究对PFAS的毒性,主要关注决定因素和机制。这篇文章延伸到对ML研究的深入考察,根据不同的应用轨迹对发现进行隔离。鉴于ML代表了PFAS研究中的新生范式,本综述描述了ML介导的PFAS毒性研究中遇到的共同挑战,并为后续研究提供了战略指导.
    Perfluorinated and perfluoroalkyl substances (PFASs), encompassing a vast array of isomeric chemicals, are recognized as typical emerging contaminants with direct or potential impacts on human health and the ecological environment. With the complex and elusive toxicological profiles of PFASs, machine learning (ML) has been increasingly employed in their toxicity studies due to its proficiency in prediction and data analytics. This integration is poised to become a predominant trend in environmental toxicology, propelled by the swift advancements in computational technology. This review diligently examines the literature to encapsulate the varied objectives of employing ML in the toxicity studies of PFASs: (1) Utilizing ML to establish Quantitative Structure-Activity Relationship (QSAR) models for PFASs with diverse toxicity endpoints, facilitating the targeted toxicity prediction of unidentified PFASs; (2) Investigating and substantiating the Adverse Outcome Pathway (AOP) through the synergy of ML and traditional toxicological methods, with this refining the toxicity assessment framework for PFASs; (3) Dissecting and elucidating the features of established ML models to advance Open Research into the toxicity of PFASs, with a primary focus on determinants and mechanisms. The discourse extends to an in-depth examination of ML studies, segregating findings based on their distinct application trajectories. Given that ML represents a nascent paradigm within PFASs research, this review delineates the collective challenges encountered in the ML-mediated study of PFAS toxicity and proffers strategic guidance for ensuing investigations.
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  • 文章类型: Journal Article
    近海水产养殖的爆炸性增长改善了公共食物链,同时也不可避免地向环境增加了新的污染物。因此,沿海海洋生态系统的保护取决于对海水养殖废水的有效处理。对于具有代表性的磺胺类和利用原位高盐度去除总有机污染物的磺胺二甲嘧啶(SMZ),这项工作已经建立了一个创造性的和系统的处理工艺与铁电极电化学和超滤。此外,活性连二亚硫酸盐(DTN)被用于电/变价铁(FeII/FeIII)和陶瓷膜(CM)的电化学和超滤过程中,分别,由符号DTN@铁电极/EO-CM表示。淬火实验和ESR检测已经确定了许多反应性物种,包括SO4·-,·OH,1O2和O2·-,先进的治疗。此外,这些主要反应位点的质谱(MS)和高斯模拟计算揭示了主要的SMZ降解机制,包括S-N键的断裂,羟基化,DTN@铁电极/EO工艺中的微笑型重排。就CM工艺而言,DTN@铁电极/EO流出物也表现出优异的膜污染缓解作用,由于其比通量较高。XPS和SEM证实了减少膜污染,这表明形成了一个松散和多孔的滤饼层。这项工作阐明了DTN@铁电极/EO系统的多种反应性物种形成和解毒,并提供了一种可持续和有效的处理沿海水产养殖尾水的方法。
    Offshore aquaculture\'s explosive growth improves the public food chain while also unavoidably adding new pollutants to the environment. Consequently, the protection of coastal marine eco-systems depends on the efficient treatment of wastewater from marine aquaculture. For the sulfamethazine (SMZ) of representative sulfonamides and total organic pollutants removal utilizing in-situ high salinity, this work has established an inventive and systematic treatment process coupled with iron-electrode electrochemical and ultrafiltration. Additionally, the activated dithionite (DTN) was being used in the electrochemical and ultrafiltration processes with electricity/varivalent iron (FeII/FeIII) and ceramic membrane (CM), respectively, indicated by the notations DTN@iron-electrode/EO-CM. Quenching experiments and ESR detection have identified plenty of reactive species including SO4·-, ·OH, 1O2, and O2·-, for the advanced treatment. In addition, the mass spectrometry (MS) and the Gaussian simulation calculation for these primary reaction sites revealed the dominate SMZ degradation mechanisms, including cleavage of S-N bond, hydroxylation, and Smile-type rearrangement in DTN@iron-electrode/EO process. The DTN@iron-electrode/EO effluent also demonstrated superior membrane fouling mitigation in terms of the CM process, owing to its higher specific flux. XPS and SEM confirmed the reducing membrane fouling, which showed the formation of a loose and porous cake layer. This work clarified diverse reactive species formation and detoxification with DTN@iron-electrode/EO system and offers a sustainable and efficient process for treating tailwater from coastal aquaculture.
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  • 文章类型: Journal Article
    有机磷酯(OPEs),例如三(2-氯乙基)磷酸酯(TCEP),在建筑材料等不同行业中找到广泛应用,纺织品,化工制造,和电子,因此导致工业废水中这些化合物的浓度增加。这项研究的基本目的是通过在溶液中实施US/Fenton氧化技术来检查TCEP的降解。研究结果表明,US/Fenton系统有效促进了TCEP的降解,Chan动力学模型精确阐明了降解过程。在优化的反应条件下,TCEP的降解效率达到了令人印象深刻的93.18%。然而,常见的共存水性底物的存在,如Cl-,HCO3-,H2PO4-,和HA阻碍了降解过程。爆破试验和电子顺磁共振(EPR)研究证实了·OH氧化是TCEP降解的主要机理。通过利用密度泛函理论(DFT)计算和GC/MS测试,建立了TCEP的详细降解途径。此外,使用毒性估计软件工具(T.E.S.T.).
    Organophosphorus esters (OPEs), exemplified by tris (2-chloroethyl) phosphate (TCEP), find extensive application in diverse industries such as construction materials, textiles, chemical manufacturing, and electronics, consequently resulting in an increased concentration of these compounds in industrial wastewater. The fundamental objective of this investigation was to examine the degradation of TCEP through the implementation of US/Fenton oxidation techniques in a solution. The findings revealed that the US/Fenton system effectively facilitated the degradation of TCEP, with the Chan kinetic model precisely elucidating the degradation process. Under optimized reaction conditions, the degradation efficiency of TCEP reached an impressive 93.18%. However, the presence of common co-existing aqueous substrates such as Cl-, HCO3-, H2PO4-, and HA hindered the degradation process. Bursting tests and electron paramagnetic resonance (EPR) studies affirmed ∙OH oxidation as the principal mechanism underlying TCEP degradation. Detailed degradation pathways for TCEP were established through the utilization of density-functional theory (DFT) calculations and GC/MS tests. Moreover, the ecotoxicological evaluation of TCEP and its intermediates was conducted using the Toxicity Estimation Software Tool (T.E.S.T.).
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  • 文章类型: Journal Article
    自古以来,蜂蜜已被用于医疗目的和各种疾病的治疗。作为一种高品质的食品,蜂蜜行业容易出现欺诈和掺假。此外,有限的实验研究已经调查了使用斑马鱼作为动物模型的掺假蜂蜜消费的影响。本研究的目的是:(1)计算酸掺杂的蜜蜂蜂蜜在胚胎上的致死浓度(LC50),(2)研究纯、掺酸的A.mellifera蜂蜜对斑马鱼(胚胎和幼虫)孵化率(%)和心率的影响,(3)使用成年斑马鱼根据致死剂量(LD50)阐明选定的掺假蜂蜜的毒理学;(4)从成年斑马鱼的血清中筛选掺假蜂蜜的代谢产物谱。结果表明,纯A.mellifera蜂蜜的LC50为31.10±1.63(mg/ml),而在96hpf的死亡率最高的酸性掺假物中,乙酸的LC50最低(4.98±0.06mg/ml)。用掺假A.mellifera蜂蜜处理斑马鱼胚胎显着(p≤0.05)增加了孵化率(%)并降低了心率。急性,延长-急性,对成年斑马鱼进行了亚急性毒理学测试,浓度为7%w/w的酸性掺假物。此外,通过LC-MS/MS分析筛选了掺假蜂蜜处理的斑马鱼的血清代谢产物谱,并发现了三种内源性代谢产物:(1)黄花素或8-羟基补骨脂素,(2)16-氧雄烯二醇,和(3)3,5-二咖啡酰基-4-琥珀酰基奎尼酸。这些结果证明,使用的蜂蜜掺假物会导致死亡,从而导致更高的毒性。此外,这项研究介绍了斑马鱼毒性试验作为一项新的有前途的标准技术,用于评估酸掺假蜂蜜的潜在毒性,并为未来的研究提供危险食品掺假。
    Since ancient times, honey has been used for medical purposes and the treatment of various disorders. As a high-quality food product, the honey industry is prone to fraud and adulteration. Moreover, limited experimental studies have investigated the impact of adulterated honey consumption using zebrafish as the animal model. The aims of this study were: (1) to calculate the lethal concentration (LC50) of acid-adulterated Apis mellifera honey on embryos, (2) to investigate the effect of pure and acid-adulterated A. mellifera honey on hatching rate (%) and heart rate of zebrafish (embryos and larvae), (3) to elucidate toxicology of selected adulterated honey based on lethal dose (LD50) using adult zebrafish and (4) to screen the metabolites profile of adulterated honey from blood serum of adult zebrafish. The result indicated the LC50 of 31.10 ± 1.63 (mg/ml) for pure A. mellifera honey, while acetic acid demonstrates the lowest LC50 (4.98 ± 0.06 mg/ml) among acid adulterants with the highest mortality rate at 96 hpf. The treatment of zebrafish embryos with adulterated A. mellifera honey significantly (p ≤ 0.05) increased the hatching rate (%) and decreased the heartbeat rate. Acute, prolong-acute, and sub-acute toxicology tests on adult zebrafish were conducted at a concentration of 7% w/w of acid adulterants. Furthermore, the blood serum metabolite profile of adulterated-honey-treated zebrafish was screened by LC-MS/MS analysis and three endogenous metabolites have been revealed: (1) Xanthotoxol or 8-Hydroxypsoralen, (2) 16-Oxoandrostenediol, and (3) 3,5-Dicaffeoyl-4-succinoylquinic acid. These results prove that employed honey adulterants cause mortality that contributes to higher toxicity. Moreover, this study introduces the zebrafish toxicity test as a new promising standard technique for the potential toxicity assessment of acid-adulterated honey in this study and hazardous food adulterants for future studies.
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  • 文章类型: Journal Article
    评估微污染物的毒性是了解其对生态系统和/或人类健康的潜在风险的基础。为了在毒性测试中准确评估微污染物的毒性,已经仔细考虑了许多因素,虽然很少考虑测试生物数量对毒性结果的影响。在这项研究中,使用海洋多毛platynereisdumerilii的胚胎研究了生物体数量对五种微污染物发育毒性的作用。发现疏水性微污染物的毒性随着测试中使用的胚胎数量的增加而显着降低。建立了定量模型,以更好地描述胚胎数量如何影响发育毒性。该模型在所有测试的场景中都显示出与原始数据的令人满意的拟合。然后使用该模型确定固有的半最大有效浓度EC50,int。对于给定的化合物,EC50,int是一个稳定的参数,不依赖于测试胚胎的数量,因此提供了测试化合物固有毒性的指示.与常用胚胎数(约120)确定的EC50值相比,所有测试的疏水性微污染物的EC50,int值均较低。测试的化合物疏水性越强,毒性的降低越明显。这表明疏水性微污染物可能比文献中报道的毒性更大。还提出了一些建议,以消除毒性评估中使用的生物数量的影响。
    Evaluating the toxicity of micropollutants forms the basis for understanding their potential risks to the ecosystem and/or human health. To accurately evaluate the toxicity of micropollutants in toxicity tests, many factors have been carefully considered, while the impact of the number of test organisms on toxicity results has rarely been taken into account. In this study, the role of the organism number on the developmental toxicity of five micropollutants was investigated using embryos of the marine polychaete Platynereis dumerilii. The toxicity of hydrophobic micropollutants was found to decrease significantly with increasing the number of embryos used in the test. A quantitative model was developed to better describe how the number of embryos affected developmental toxicity. The model showed a satisfactory fit to the raw data in all scenarios tested. The intrinsic half-maximal effective concentration EC50,int was then determined using the model. For a given compound, the EC50,int was a stable parameter that did not depend on the number of test embryos and thus provided an indication of the intrinsic toxicity of the compounds tested. Compared with the EC50 values determined with the commonly used embryo number (around 120), the EC50,int values of all tested hydrophobic micropollutants were lower. The more hydrophobic the compounds tested, the more pronounced the reduction in toxicity. This suggested that hydrophobic micropollutants could be more toxic than reported in the literature. Some suggestions were also made to eliminate the effect of the number of organisms used in the toxicity evaluation.
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  • 文章类型: Journal Article
    作为最普遍使用的阴离子表面活性剂,十二烷基苯磺酸钠(SDBS)在环境中的普遍存在和积累不可避免地对植物产生过量的活性氧产生了相关的有害影响。然而,SDBS诱导的植物氧化应激在分子水平上的潜在危险机制从未被报道过。这里,首次探讨了AtPrxQ与SDBS的分子相互作用。AtPrxQ的固有荧光基于静态猝灭,从热力学参数和分子对接结果预测了AtPrxQ对SDBS的单个结合位点和由疏水相互作用驱动的潜在相互作用力。此外,AtPrxQ和SDBS的相互作用模式也通过具有中等结合亲和力的生物层干涉法得到证实。此外,与SDBS结合后,观察到AtPrxQ的结构变化以及蛋白质框架的破坏和芳香族氨基酸周围的疏水性增强。最后,还表征了SDBS对过氧化物酶活性和拟南芥幼苗生长的毒性作用。因此,这项工作可以提供有关AtPrxQ与SDBS的分子相互作用的见解,并评估SDBS对植物的生物危害,甚至对农业。
    As the most universally used anionic surfactant, ubiquitous existence and accumulation of sodium dodecyl benzene sulfonate (SDBS) in the environment has inevitably imposed the associated harmful impacts to plants due to producing excessive reactive oxygen species. However, the underlying hazardous mechanism of the SDBS-induced oxidative stress to plants at molecular level has never been reported. Here, the molecular interaction of AtPrxQ with SDBS was explored for the first time. The intrinsic fluorescence of AtPrxQ was quenched based on static quenching, and a single binding site of AtPrxQ towards SDBS and the potential interaction forces driven by hydrophobic interactions were predicted from thermodynamic parameters and molecular docking results. Besides, the interaction pattern of AtPrxQ and SDBS was also confirmed by the bio-layer interferometry with moderate binding affinity. Moreover, the structural changes of AtPrxQ along with the destructions of the protein framework and the hydrophobic enhancement around aromatic amino acids were observed upon binding with SDBS. At last, the toxic effects produced by SDBS on peroxidase activities and Arabidopsis seedlings growth were also characterized. Thus this work may provide insights on the molecular interactions of AtPrxQ with SDBS and assessments on the biological hazards of SDBS to plants even for the agriculture.
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  • 文章类型: Journal Article
    水生生物暴露于污染物通常与盐度波动同时发生。这里,我们报道了红霉素(0.250、7.21和1030μg/L)在不同盐度水平(5‰,15‰,和30‰)。盐度对丁香芽孢杆菌的生长和肠道微生物组有显著影响。在盐度为15‰和30‰时,肠道微生物群对红霉素的敏感性分别增加了8.7和6.2倍,分别,与盐度为5‰时相比。红霉素引起的氧化应激和组织学变化,并在30‰盐度下以浓度依赖性方式抑制丁香的生长,最大抑制作用为25%。在肠道微生物水平,红霉素在5‰盐度时可提高细胞总数,但在15‰盐度时可降低细胞总数。在所有测试的盐度下,红霉素降低了肠道微生物组的抗生素敏感性。双向方差分析揭示了盐度和红霉素对各种参数的显著交互作用(p<0.05)。包括抗生素敏感性和肠道微生物多样性。本研究结果表明,盐度在调节红霉素的影响方面具有重要作用,强调将盐度波动纳入环境风险评估的必要性。
    The exposure of aquatic organisms to pollutants often occurs concomitantly with salinity fluctuations. Here, we reported the effects of erythromycin (0.250, 7.21, and 1030 μg/L) on marine invertebrate N. succinea and its intestinal microbiome under varying salinity levels (5‰, 15‰, and 30‰). The salinity elicited significant effects on the growth and intestinal microbiome of N. succinea. The susceptibility of the intestinal microbiome to erythromycin increased by 8.7- and 6.2-fold at salinities of 15‰ and 30‰, respectively, compared with that at 5‰ salinity. Erythromycin caused oxidative stress and histological changes in N. succinea intestines, and inhibited N. succinea growth in a concentration-dependent manner under 30‰ salinity with a maximum inhibition of 25%. At the intestinal microbial level, erythromycin enhanced the total cell counts at 5‰ salinity but reduced them at 15‰ salinity. Under all tested salinities, erythromycin diminished the antibiotic susceptibility of the intestinal microbiome. Two-way ANOVA revealed significant interactive effects (p < 0.05) between salinity and erythromycin on various parameters, including antibiotic susceptibility and intestinal microbial diversity. The present findings demonstrated the significant role of salinity in modulating the impacts of erythromycin, emphasizing the necessity to incorporate salinity fluctuations into environmental risk assessments.
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  • 文章类型: Journal Article
    MASM,苦参碱的结构修饰衍生物,与苦参碱相比,在减轻大鼠炎症和肝损伤方面表现出优异的功效。本研究旨在研究MASM的药代动力学和急性毒性。药代动力学结果表明,MASM表现出快速吸收,Tmax范围为0.21±0.04h至1.31±0.53h,慢慢被淘汰,无论给药途径如何,t1/2约为10小时(静脉注射,腹膜内,或胃内)。MASM在大鼠体内的绝对胃内生物利用度为44.50%,显著高于苦参碱(18.5%)。在包括大脑在内的所有大鼠组织中检测到MASM,通过利用稳定的同位素标记化合物和标准参考,MASM的十种代谢物,即食果芸香碱,氧托品,和氧化苦参碱,暂时确定。MASM在小鼠体内的LD50测定为94.25mg/kg,根据急性毒性结果,超过苦参碱(83.21mg/kg)。组织病理学和生化分析表明,MASM中低剂量组的主要器官没有明显变化。这些发现为MASM的功效和毒性提供了有价值的见解。
    MASM, a structurally modified derivative of matrine, exhibits superior efficacy in reducing inflammation and liver injury in rats when compared to matrine. This study aims to investigate the pharmacokinetic profile and acute toxicity of MASM. Pharmacokinetic results revealed that MASM exhibited rapid absorption, with a Tmax ranging from 0.21 ± 0.04 h to 1.31 ± 0.53 h, and was eliminated slowly, with a t1/2 of approximately 10 h regardless of the route of administration (intravenous, intraperitoneal, or intragastric). The absolute intragastric bioavailability of MASM in rats was determined to be 44.50%, which was significantly higher than that of matrine (18.5%). MASM was detected in all rat tissues including the brain, and through the utilization of stable isotope-labeled compounds and standard references, ten metabolites of MASM, namely sophocarpine, oxysophocarpine, and oxymatrine, were tentatively identified. The LD50 of MASM in mice was determined to be 94.25 mg/kg, surpassing that of matrine (83.21 mg/kg) based on acute toxicity results. Histopathological and biochemical analysis indicated no significant alterations in the primary organs of the low- to medium-dosage groups of MASM. These findings provide valuable insights into the efficacy and toxicity profile of MASM.
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