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Tuning Chemical DNA Ligation within DNA Crystals and Protein–DNA Cocrystals 调谐 DNA 晶体和蛋白质-DNA 共晶体内的化学 DNA 连接
Q2 NANOSCIENCE & NANOTECHNOLOGY Pub Date : 2024-06-25 DOI: 10.1021/acsnanoscienceau.4c00013
Abigail R. Orun, Caroline K. Slaughter, Ethan T. Shields, Ananya Vajapayajula, Sara Jones, Rojina Shrestha, Christopher D. Snow
Biomolecular crystals can serve as materials for a plethora of applications including precise guest entrapment. However, as grown, biomolecular crystals are fragile in solutions other than their growth conditions. For crystals to achieve their full potential as hosts for other molecules, crystals can be made stronger with bioconjugation. Building on our previous work using carbodiimide 1-ethyl-3-(3-(dimethylamino)propyl)carbodiimide (EDC) for chemical ligation, here, we investigate DNA junction architecture through sticky base overhang lengths and the role of scaffold proteins in cross-linking within two classes of biomolecular crystals: cocrystals of DNA-binding proteins and pure DNA crystals. Both crystal classes contain DNA junctions where DNA strands stack up end-to-end. Ligation yields were studied as a function of sticky base overhang length and terminal phosphorylation status. The best ligation performance for both crystal classes was achieved with longer sticky overhangs and terminal 3′phosphates. Notably, EDC chemical ligation was achieved in crystals with pore sizes too small for intracrystal transport of ligase enzyme. Postassembly cross-linking produced dramatic stability improvements for both DNA crystals and cocrystals in water and blood serum. The results presented may help crystals containing DNA achieve broader application utility, including as structural biology scaffolds.
生物分子晶体可作为多种应用的材料,包括精确的客体夹持。然而,生物分子晶体在生长条件之外的溶液中很脆弱。为了充分发挥晶体作为其他分子宿主的潜力,可以通过生物共轭使晶体变得更坚固。在使用碳二亚胺 1-乙基-3-(3-(二甲基氨基)丙基)碳二亚胺(EDC)进行化学连接的前期工作基础上,我们在这里通过粘性碱基悬垂长度和支架蛋白在两类生物分子晶体(DNA 结合蛋白共晶体和纯 DNA 晶体)交联过程中的作用来研究 DNA 连接结构。这两类晶体都含有 DNA 连接点,在这些连接点上,DNA 链端对端地堆叠在一起。研究将连接产量作为粘性碱基悬垂长度和末端磷酸化状态的函数。两类晶体的最佳连接性能取决于较长的粘性悬垂长度和末端 3′磷酸化状态。值得注意的是,EDC 化学连接是在孔径太小、无法在晶体内运输连接酶的晶体中实现的。组装后的交联大大提高了 DNA 晶体和共晶体在水和血清中的稳定性。所展示的结果可能有助于含有 DNA 的晶体获得更广泛的应用,包括作为结构生物学支架。
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引用次数: 0
Light-Responsive and Antibacterial Graphenic Materials as a Holistic Approach to Tissue Engineering 光响应和抗菌石墨烯材料是组织工程的一种综合方法
IF 4.8 Q2 NANOSCIENCE & NANOTECHNOLOGY Pub Date : 2024-06-07 DOI: 10.1021/acsnanoscienceau.4c0000610.1021/acsnanoscienceau.4c00006
Andrea Ferreras, Ana Matesanz, Jabier Mendizabal, Koldo Artola, Yuta Nishina, Pablo Acedo, José L. Jorcano, Amalia Ruiz*, Giacomo Reina* and Cristina Martín*, 

While the continuous development of advanced bioprinting technologies is under fervent study, enhancing the regenerative potential of hydrogel-based constructs using external stimuli for wound dressing has yet to be tackled. Fibroblasts play a significant role in wound healing and tissue implants at different stages, including extracellular matrix production, collagen synthesis, and wound and tissue remodeling. This study explores the synergistic interplay between photothermal activity and nanomaterial-mediated cell proliferation. The use of different graphene-based materials (GBM) in the development of photoactive bioinks is investigated. In particular, we report the creation of a skin-inspired dressing for wound healing and regenerative medicine. Three distinct GBM, namely, graphene oxide (GO), reduced graphene oxide (rGO), and graphene platelets (GP), were rigorously characterized, and their photothermal capabilities were elucidated. Our investigations revealed that rGO exhibited the highest photothermal efficiency and antibacterial properties when irradiated, even at a concentration as low as 0.05 mg/mL, without compromising human fibroblast viability. Alginate-based bioinks alongside human fibroblasts were employed for the bioprinting with rGO. The scaffold did not affect the survival of fibroblasts for 3 days after bioprinting, as cell viability was not affected. Remarkably, the inclusion of rGO did not compromise the printability of the hydrogel, ensuring the successful fabrication of complex constructs. Furthermore, the presence of rGO in the final scaffold continued to provide the benefits of photothermal antimicrobial therapy without detrimentally affecting fibroblast growth. This outcome underscores the potential of rGO-enhanced hydrogels in tissue engineering and regenerative medicine applications. Our findings hold promise for developing game-changer strategies in 4D bioprinting to create smart and functional tissue constructs with high fibroblast proliferation and promising therapeutic capabilities in drug delivery and bactericidal skin-inspired dressings.

虽然先进的生物打印技术正在不断发展,但利用外部刺激增强水凝胶基构建体的再生潜力以用于伤口包扎的问题仍有待解决。成纤维细胞在伤口愈合和组织植入的不同阶段发挥着重要作用,包括细胞外基质的产生、胶原蛋白的合成以及伤口和组织的重塑。本研究探讨了光热活性与纳米材料介导的细胞增殖之间的协同作用。我们研究了不同石墨烯基材料(GBM)在光活性生物墨水开发中的应用。特别是,我们报告了用于伤口愈合和再生医学的皮肤启发敷料的创造。我们对三种不同的 GBM,即氧化石墨烯(GO)、还原氧化石墨烯(rGO)和小石墨烯(GP)进行了严格的表征,并阐明了它们的光热功能。我们的研究发现,即使在浓度低至 0.05 毫克/毫升的情况下,rGO 在照射时也能表现出最高的光热效率和抗菌特性,同时不会影响人类成纤维细胞的活力。在使用 rGO 进行生物打印时,使用了海藻酸盐生物材料和人类成纤维细胞。在生物打印后的 3 天内,该支架不会影响成纤维细胞的存活,因为细胞活力未受影响。值得注意的是,rGO 的加入并没有影响水凝胶的可印刷性,从而确保了复杂构造的成功制造。此外,最终支架中的 rGO 还能继续提供光热抗菌治疗的益处,而不会对成纤维细胞的生长产生不利影响。这一结果凸显了 rGO 增强水凝胶在组织工程和再生医学应用中的潜力。我们的研究结果为开发改变游戏规则的 4D 生物打印战略带来了希望,从而创造出具有高成纤维细胞增殖能力的智能功能性组织结构,并在药物输送和皮肤杀菌敷料方面具有良好的治疗能力。
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引用次数: 0
Making the Most of Nothing: One-Class Classification for Single-Molecule Transport Studies 物尽其用:单分子传输研究的一类分类法
IF 4.8 Q2 NANOSCIENCE & NANOTECHNOLOGY Pub Date : 2024-06-06 DOI: 10.1021/acsnanoscienceau.4c0001510.1021/acsnanoscienceau.4c00015
William Bro-Jørgensen, Joseph M. Hamill, Gréta Mezei, Brent Lawson, Umar Rashid, András Halbritter*, Maria Kamenetska*, Veerabhadrarao Kaliginedi* and Gemma C. Solomon*, 

Single-molecule experiments offer a unique means to probe molecular properties of individual molecules–yet they rest upon the successful control of background noise and irrelevant signals. In single-molecule transport studies, large amounts of data that probe a wide range of physical and chemical behaviors are often generated. However, due to the stochasticity of these experiments, a substantial fraction of the data may consist of blank traces where no molecular signal is evident. One-class (OC) classification is a machine learning technique to identify a specific class in a data set that potentially consists of a wide variety of classes. Here, we examine the utility of two different types of OC classification models on four diverse data sets from three different laboratories. Two of these data sets were measured at cryogenic temperatures and two at room temperature. By training the models solely on traces from a blank experiment, we demonstrate the efficacy of OC classification as a powerful and reliable method for filtering out blank traces from a molecular experiment in all four data sets. On a labeled 4,4′-bipyridine data set measured at 4.2 K, we achieve an accuracy of 96.9 ± 0.3 and an area under the receiver operating characteristic curve of 99.5 ± 0.3 as validated over a fivefold cross-validation. Given the wide range of physical and chemical properties that can be probed in single-molecule experiments, the successful application of OC classification to filter out blank traces is a major step forward in our ability to understand and manipulate molecular properties.

单分子实验为探究单个分子的分子特性提供了一种独特的方法--然而,这种方法依赖于对背景噪声和无关信号的成功控制。在单分子输运研究中,通常会产生大量数据来探测各种物理和化学行为。然而,由于这些实验的随机性,相当一部分数据可能由空白迹线组成,其中没有明显的分子信号。单类(OC)分类是一种机器学习技术,用于在可能由多种类别组成的数据集中识别特定类别。在此,我们对来自三个不同实验室的四个不同数据集上的两种不同类型的 OC 分类模型的实用性进行了研究。其中两个数据集是在低温条件下测量的,两个是在室温条件下测量的。通过仅在空白实验痕量上训练模型,我们证明了 OC 分类作为一种强大而可靠的方法,在所有四个数据集中过滤掉分子实验中的空白痕量的功效。在 4.2 K 时测量的标记 4,4′-联吡啶数据集上,我们的准确度达到 96.9 ± 0.3,接收器工作特征曲线下的面积达到 99.5 ± 0.3,并通过五倍交叉验证进行了验证。鉴于单分子实验可探测的物理和化学性质范围很广,成功应用 OC 分类来过滤空白痕量是我们在理解和操纵分子性质的能力方面迈出的重要一步。
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引用次数: 0
Nanomaterials Research at a Primarily Undergraduate Institution: Transforming Nanorods, Undergraduate Research Communities, and Infrastructure 本科院校的纳米材料研究:改造纳米棒、本科生研究社区和基础设施
IF 4.8 Q2 NANOSCIENCE & NANOTECHNOLOGY Pub Date : 2024-04-24 DOI: 10.1021/acsnanoscienceau.4c0000510.1021/acsnanoscienceau.4c00005
Katherine E. Plass*, J. Kenneth Krebs, Jennifer L. Morford, Raymond E. Schaak, Joshua J. Stapleton and Adri C. T. van Duin, 

Undergraduate research transforms student’s conceptions of themselves as scientists and encourages participation and retention in science, technology, engineering, and mathematics (STEM) fields. Many barriers exist to carrying out scientifically impactful undergraduate research in nanomaterials at primarily undergraduate institutions (PUIs). Here, we share several practices and design principles that demonstrate pathways to overcome these barriers. Design of modular research projects with low entry barriers is essential. Postsynthetic transformation of nanoparticles is a field that enables such design and has been used successfully to advance nanoscience research while being achievable within undergraduate laboratories. Relatively large, inclusive research communities can be supported through the creation of opportunities with peer- and near-peer mentoring. We also share emerging strategies for enabling routine undergraduate access to transmission electron microscopy, which is one of the most mainstream characterization techniques in nanoscience yet is frequently absent from the infrastructure at undergraduate-focused institutions.

本科生研究可转变学生对自己作为科学家的观念,并鼓励他们参与和留在科学、技术、工程和数学 (STEM) 领域。在以本科生为主的院校(PUIs)开展具有科学影响力的纳米材料本科生研究存在许多障碍。在此,我们与大家分享几项实践和设计原则,它们展示了克服这些障碍的途径。设计进入门槛低的模块化研究项目至关重要。纳米粒子的合成后转化是一个可以实现这种设计的领域,并已成功用于推进纳米科学研究,同时在本科生实验室内也可以实现。通过创造同行和近同行指导的机会,可以支持相对大型的包容性研究社区。我们还分享了使本科生能够常规使用透射电子显微镜的新兴策略,透射电子显微镜是纳米科学中最主流的表征技术之一,但在以本科生为重点的院校中却经常缺乏这种基础设施。
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引用次数: 0
Anodic Electrodeposition of IrOx Nanoparticles from Aqueous Nanodroplets 从纳米水滴中阳极电沉积氧化铱纳米粒子
Q2 NANOSCIENCE & NANOTECHNOLOGY Pub Date : 2024-04-18 DOI: 10.1021/acsnanoscienceau.3c00061
Saptarshi Paul, Joshua Reyes-Morales, Kingshuk Roy and Jeffrey E. Dick*, 

Electrodeposition has been used for centuries to create new materials. However, synthetic platforms are still necessary to enrich a variety of nanomaterials that can be electrodeposited. For instance, IrOx is a popular material for the water oxidation reaction, but electrodeposition strategies for the controlled growth of IrOx nanoparticles are lacking. Here, we demonstrate the anodic electrodeposition of IrOx nanoparticles from aqueous nanodroplets. Field emission scanning electron microscopy (FESEM) and scanning transmission electron microscopy (STEM) images confirm the macro- and microstructure of the resulting nanoparticles. IrOx nanoparticles of 43 ± 10 nm in diameter were achieved. X-ray photoelectron spectroscopy (XPS) showed the presence of Ir(III) and Ir(IV) hydrated oxyhydroxide species. The synthesis of IrOx nanoparticles under anodic conditions using water nanodroplets expands the capabilities of our technique and provides a tunable platform for IrOx nanoparticle electrodeposition.

几个世纪以来,人们一直利用电沉积来制造新材料。然而,要丰富各种可电沉积的纳米材料,仍然需要合成平台。例如,IrOx 是一种用于水氧化反应的常用材料,但目前还缺乏控制 IrOx 纳米粒子生长的电沉积策略。在这里,我们展示了从纳米水滴中阳极电沉积 IrOx 纳米粒子的方法。场发射扫描电子显微镜(FESEM)和扫描透射电子显微镜(STEM)图像证实了纳米颗粒的宏观和微观结构。得到的 IrOx 纳米粒子直径为 43 ± 10 nm。X 射线光电子能谱(XPS)显示存在 Ir(III) 和 Ir(IV) 水合氢氧化物物种。利用纳米水滴在阳极条件下合成 IrOx 纳米粒子拓展了我们的技术能力,并为 IrOx 纳米粒子的电沉积提供了一个可调整的平台。
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引用次数: 0
On-the-Fly Monitoring of the Capture and Removal of Nanoplastics with Nanorobots 利用纳米机器人对纳米塑料的捕获和清除进行实时监测
Q2 NANOSCIENCE & NANOTECHNOLOGY Pub Date : 2024-04-09 DOI: 10.1021/acsnanoscienceau.4c00002
Dean I. Velikov, Anna Jancik-Prochazkova, Martin Pumera
Nanoplastics are considered an emerging organic persistent pollutant with possible severe long-term implications for the environment and human health; therefore, their remediation is of paramount importance. However, detecting and determining the concentration of nanoparticles in water is challenging and time-consuming due to their small size. In this work, we present a universal yet simple method for the detection and quantification of nanoplastics to monitor their removal from water using magnetic nanorobots. Nanoplastics were stained with a hydrophobic fluorescent dye to enable the use of photoluminescence techniques for their detection and quantification. Magnetic nanorobotic tools were employed to capture and subsequently remove the nanoplastics from contaminated waters. We demonstrated that nanorobots can capture and remove more than 90% of the nanoplastics from an aqueous solution within 120 min. This work shows that easy-to-use common fluorescent dyes combined with photoluminescence spectroscopy methods can be used as an alternative method for the detection and quantification of nanoplastics in water environments and swarming magnetic nanorobots for efficient capture and removal. These methods hold great potential for future research to improve the quantification and removal of nanoplastics in water, and it will ultimately reduce their harmful impact on the environment and human health.
纳米塑料被认为是一种新兴的有机持久性污染物,可能会对环境和人类健康造成长期严重影响;因此,对其进行补救至关重要。然而,由于纳米颗粒体积小,检测和确定水中纳米颗粒的浓度既具有挑战性又耗时。在这项工作中,我们提出了一种通用而简单的纳米塑料检测和定量方法,利用磁性纳米机器人监测其在水中的清除情况。用疏水荧光染料对纳米塑料进行染色,以便使用光致发光技术对其进行检测和定量。利用磁性纳米机器人工具捕捉纳米塑料,然后将其从受污染的水体中清除。我们证明,纳米机器人可在 120 分钟内从水溶液中捕获并清除 90% 以上的纳米塑料。这项工作表明,简单易用的普通荧光染料与光致发光光谱方法相结合,可用作检测和量化水环境中纳米塑料的替代方法,而成群的磁性纳米机器人则可有效地捕获和清除纳米塑料。这些方法为未来研究改进水中纳米塑料的定量和去除提供了巨大潜力,并将最终减少其对环境和人类健康的有害影响。
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引用次数: 0
On-the-Fly Monitoring of the Capture and Removal of Nanoplastics with Nanorobots 利用纳米机器人对纳米塑料的捕获和清除进行实时监测
IF 4.8 Q2 NANOSCIENCE & NANOTECHNOLOGY Pub Date : 2024-04-09 DOI: 10.1021/acsnanoscienceau.4c0000210.1021/acsnanoscienceau.4c00002
Dean I. Velikov, Anna Jancik-Prochazkova and Martin Pumera*, 

Nanoplastics are considered an emerging organic persistent pollutant with possible severe long-term implications for the environment and human health; therefore, their remediation is of paramount importance. However, detecting and determining the concentration of nanoparticles in water is challenging and time-consuming due to their small size. In this work, we present a universal yet simple method for the detection and quantification of nanoplastics to monitor their removal from water using magnetic nanorobots. Nanoplastics were stained with a hydrophobic fluorescent dye to enable the use of photoluminescence techniques for their detection and quantification. Magnetic nanorobotic tools were employed to capture and subsequently remove the nanoplastics from contaminated waters. We demonstrated that nanorobots can capture and remove more than 90% of the nanoplastics from an aqueous solution within 120 min. This work shows that easy-to-use common fluorescent dyes combined with photoluminescence spectroscopy methods can be used as an alternative method for the detection and quantification of nanoplastics in water environments and swarming magnetic nanorobots for efficient capture and removal. These methods hold great potential for future research to improve the quantification and removal of nanoplastics in water, and it will ultimately reduce their harmful impact on the environment and human health.

纳米塑料被认为是一种新兴的有机持久性污染物,可能会对环境和人类健康造成长期严重影响;因此,对其进行补救至关重要。然而,由于纳米颗粒体积小,检测和确定水中纳米颗粒的浓度既具有挑战性又耗时。在这项工作中,我们提出了一种通用而简单的纳米塑料检测和定量方法,利用磁性纳米机器人监测其在水中的清除情况。用疏水荧光染料对纳米塑料进行染色,以便使用光致发光技术对其进行检测和定量。利用磁性纳米机器人工具捕捉纳米塑料,然后将其从受污染的水体中清除。我们证明,纳米机器人可在 120 分钟内从水溶液中捕获并清除 90% 以上的纳米塑料。这项工作表明,简单易用的普通荧光染料与光致发光光谱方法相结合,可用作检测和量化水环境中纳米塑料的替代方法,而成群的磁性纳米机器人则可有效地捕获和清除纳米塑料。这些方法为未来研究改进水中纳米塑料的定量和去除提供了巨大潜力,并将最终减少其对环境和人类健康的有害影响。
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引用次数: 0
The Huge Role of Tiny Impurities in Nanoscale Synthesis 微小杂质在纳米级合成中的巨大作用
Q2 NANOSCIENCE & NANOTECHNOLOGY Pub Date : 2024-04-08 DOI: 10.1021/acsnanoscienceau.3c00056
Angira Roy, Ciaran P. Healey, Nathaniel E. Larm, Piyuni Ishtaweera, Maryuri Roca* and Gary A. Baker*, 

Nanotechnology is vital to many current industries, including electronics, energy, textiles, agriculture, and theranostics. Understanding the chemical mechanisms of nanomaterial synthesis has contributed to the tunability of their unique properties, although studies frequently overlook the potential impact of impurities. Impurities can show adverse effects, clouding the interpretation of results or limiting the practical utility of the nanomaterial. On the other hand, as successful doping has demonstrated, the intentional introduction of impurities can be a powerful tool for enhancing the properties of a nanomaterial. This Review examines the complex role of impurities, unintentionally or intentionally added, during nanoscale synthesis and their effects on the performance and usefulness of the most common classes of nanomaterials: nanocarbons, noble metal and metal oxide nanoparticles, semiconductor quantum dots, thermoelectrics, and perovskites.

纳米技术对当前的许多行业都至关重要,包括电子、能源、纺织、农业和治疗学。了解纳米材料合成的化学机制有助于调整其独特的性能,但研究经常忽略杂质的潜在影响。杂质可能会产生不利影响,从而影响对结果的解释或限制纳米材料的实用性。另一方面,正如成功掺杂所证明的那样,有意引入杂质可以成为增强纳米材料性能的有力工具。本综述探讨了在纳米合成过程中无意或有意添加的杂质的复杂作用,以及它们对最常见的几类纳米材料的性能和用途的影响:纳米碳、贵金属和金属氧化物纳米粒子、半导体量子点、热电和过氧化物。
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引用次数: 0
Enhancing the Therapeutic Efficacy of GLP-1 for Hyperglycemia Treatment: Overcoming Barriers of Oral Gene Therapy with Taurocholic Acid-Conjugated Protamine Sulfate and Calcium Phosphate 增强 GLP-1 治疗高血糖的疗效:用牛胆酸-硫酸原胺和磷酸钙克服口服基因疗法的障碍
Q2 NANOSCIENCE & NANOTECHNOLOGY Pub Date : 2024-04-05 DOI: 10.1021/acsnanoscienceau.3c00035
S. M. Shatil Shahriar, Jeong Man An, Sachin S. Surwase, Dong Yun Lee and Yong-kyu Lee*, 

Activating the glucagon-like peptide-1 (GLP-1) receptor by oral nucleic acid delivery would be a promising treatment strategy against hyperglycemia due to its various therapeutic actions. However, GLP-1 receptor agonists are effective only in subcutaneous injections because they face multiple barriers due to harsh gastrointestinal tract (GIT) conditions before reaching the site of action. The apical sodium bile acid transporter (ASBT) pathway at the intestinal site could be an attractive target to overcome the problem. Herein, we used our previously established multimodal carrier system utilizing bile salt, protamine sulfate, and calcium phosphate as excipients (PTCA) and the GLP-1 gene as an active ingredient (GENE) to test the effects of different formulation doses against diabetes and obesity. The carrier system demonstrated the ability to protect the GLP-1 model gene encoded within the plasmid at the GIT and transport it via ASBT at the target site. A single oral dose, regardless of quantity, showed the generation of GLP-1 and insulin from the body and maintained the normoglycemic condition by improving insulin sensitivity and blood sugar tolerance for a prolonged period. This oral gene therapy approach shows significantly higher therapeutic efficacy in preclinical studies than currently available US Food and Drug Administration-approved GLP-1 receptor agonists such as semaglutide and liraglutide. Also, a single oral dose of GENE/PTCA is more effective than 20 insulin injections. Our study suggests that oral GENE/PTCA formulation could be a promising alternative to injection-based therapeutics for diabetics, which is effective in long-term treatment and has been found to be highly safe in all aspects of toxicology.

由于胰高血糖素样肽-1(GLP-1)受体具有多种治疗作用,因此通过口服核酸给药激活该受体将是一种很有前景的高血糖治疗策略。然而,GLP-1 受体激动剂只有在皮下注射时才有效,因为它们在到达作用部位之前会因胃肠道(GIT)的苛刻条件而面临多重障碍。肠道顶端胆汁酸钠转运体(ASBT)途径可能是克服这一问题的一个有吸引力的靶点。在此,我们利用之前建立的以胆盐、硫酸原胺和磷酸钙为辅料的多模式载体系统(PTCA)和以 GLP-1 基因为活性成分的载体系统(GENE),测试了不同制剂剂量对糖尿病和肥胖症的影响。载体系统证明能够在胃肠道保护质粒中编码的 GLP-1 模型基因,并通过 ASBT 将其转运到目标部位。单次口服剂量,无论数量多少,都能从体内产生 GLP-1 和胰岛素,并通过长期改善胰岛素敏感性和血糖耐受性来维持正常血糖状态。在临床前研究中,这种口服基因治疗方法的疗效明显高于目前美国食品和药物管理局批准的 GLP-1 受体激动剂,如塞马鲁肽和利拉鲁肽。此外,单次口服 GENE/PTCA 比注射 20 次胰岛素更有效。我们的研究表明,口服 GENE/PTCA 制剂是糖尿病患者注射疗法的一种很有前途的替代疗法,它能有效地进行长期治疗,而且在毒理学的各个方面都非常安全。
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引用次数: 0
Single-Molecule Investigation of the Binding Interface Stability of SARS-CoV-2 Variants with ACE2 SARS-CoV-2 变体与 ACE2 结合界面稳定性的单分子研究
Q2 NANOSCIENCE & NANOTECHNOLOGY Pub Date : 2024-03-08 DOI: 10.1021/acsnanoscienceau.3c00060
Ankita Ray, Thu Thi Minh Tran, Rita dos Santos Natividade, Rodrigo A. Moreira, Joshua D. Simpson, Danahe Mohammed, Melanie Koehler, Simon J. L Petitjean, Qingrong Zhang, Fabrice Bureau, Laurent Gillet, Adolfo B. Poma* and David Alsteens*, 

The SARS-CoV-2 pandemic spurred numerous research endeavors to comprehend the virus and mitigate its global severity. Understanding the binding interface between the virus and human receptors is pivotal to these efforts and paramount to curbing infection and transmission. Here we employ atomic force microscopy and steered molecular dynamics simulation to explore SARS-CoV-2 receptor binding domain (RBD) variants and angiotensin-converting enzyme 2 (ACE2), examining the impact of mutations at key residues upon binding affinity. Our results show that the Omicron and Delta variants possess strengthened binding affinity in comparison to the Mu variant. Further, using sera from individuals either vaccinated or with acquired immunity following Delta strain infection, we assess the impact of immunity upon variant RBD/ACE2 complex formation. Single-molecule force spectroscopy analysis suggests that vaccination before infection may provide stronger protection across variants. These results underscore the need to monitor antigenic changes in order to continue developing innovative and effective SARS-CoV-2 abrogation strategies.

SARS-CoV-2 大流行激发了大量研究工作,以了解这种病毒并减轻其在全球的严重性。了解病毒与人类受体之间的结合界面对这些工作至关重要,也是遏制感染和传播的关键。在这里,我们采用原子力显微镜和定向分子动力学模拟来探索 SARS-CoV-2 受体结合域 (RBD) 变体和血管紧张素转换酶 2 (ACE2),研究关键残基的突变对结合亲和力的影响。我们的研究结果表明,与 Mu 变体相比,Omicron 和 Delta 变体具有更强的结合亲和力。此外,我们还利用接种过疫苗或感染 Delta 菌株后获得免疫力的个体的血清,评估了免疫力对变体 RBD/ACE2 复合物形成的影响。单分子力谱分析表明,在感染前接种疫苗可为不同变异株提供更强的保护。这些结果强调了监测抗原变化的必要性,以便继续开发创新和有效的 SARS-CoV-2 消减策略。
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ACS Nanoscience Au
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