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Electric fields promote exosome secretion and facilitate wound healing in HaCaT cells. 电场促进HaCaT细胞外泌体分泌,促进伤口愈合。
IF 2.2 4区 生物学 Q3 BIOPHYSICS Pub Date : 2026-02-09 DOI: 10.1007/s10867-025-09700-x
Jiacheng Jiang, Xiaoli Guo, Xue Chen, Sanjun Zhao

Exosomes released by epithelial keratinocytes and dermal fibroblasts significantly accelerate wound healing. Moreover, endogenous electric fields (EFs) were demonstrated to promote wound healing by directing the migration of epidermal cells toward the wound center, it is currently unclear whether EFs may facilitate wound healing by regulating the secretion of exosomes in these cells. In this study, we demonstrated that physiological-intensity EFs significantly enhanced exosome secretion from HaCaT cells, with the total protein content of the exosomes increased by approximately 1.5 times higher than that of the control group. Additionally, the exosomes derived from EF-stimulated HaCaT cells accelerated the wound healing rate of HaCaT and HSF cells, and the wound closure rate increased by approximately 20%. Mechanistically, we identified that EFs regulated exosome secretion by influencing the expression of exosome-related proteins-including ALIX and TSG101. Overall, our research results indicate that the electric field is an effective regulatory factor for enhancing exosome secretion and establish a novel high-exosome-producing strategy based on bioelectrics. This may lay the foundation for the translational application of exosomes in wound healing and other fields.

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引用次数: 0
Analysis of DNA thermal stability across a broad range of thionine concentrations. 分析DNA热稳定性在大范围的硫氨酸浓度。
IF 2.2 4区 生物学 Q3 BIOPHYSICS Pub Date : 2026-02-03 DOI: 10.1007/s10867-026-09702-3
Evgeniya Usenko, Alexander Glamazda, Vladimir Valeev, Victor Karachevtsev

Interest in studying the interaction of small molecules with DNA is caused by the need to develop new, highly effective, and low-toxic drugs for cancer treatment. The strong and highly specific binding of thionine with DNA makes it a promising candidate for use in medicine and pharmacology. In this study, DNA-thionine complexes in aqueous solutions were investigated using UV-Vis absorption spectroscopy. The thermal stability of native DNA was studied in a broad range of thionine concentrations. The mechanisms of thionine binding to DNA, depending on the concentration of thionine, have been established. At low thionine concentrations ([cth] ≤ 1.5 mg/L), thionine molecules intercalate between the base pairs of the DNA double helix. At a thionine concentration of 1.5 - 10 mg/L, the groove binding and external electrostatic interaction of positively charged thionine with negatively charged biopolymer phosphate groups of the DNA backbones is preferable. In all cases, the interaction of thionine with DNA leads to an increase in the thermal stability of the polynucleotide. These findings provide valuable insight into the concentration-dependent molecular mechanisms of DNA-small molecule interactions, supporting the rational design of anticancer and antimicrobial agents, as well as exploiting molecular probes for nucleic acid detection, imaging, and other biomedical applications.

研究小分子与DNA相互作用的兴趣是由于需要开发新的、高效的、低毒的癌症治疗药物。硫氨酸与DNA的强特异性结合使其在医学和药理学方面具有很好的应用前景。本研究采用紫外-可见吸收光谱法研究了水溶液中dna -硫氨酸配合物。研究了天然DNA在不同硫氨酸浓度下的热稳定性。已经确定了硫氨酸与DNA结合的机制,这取决于硫氨酸的浓度。在低硫氨酸浓度下([cth]≤1.5 mg/L),硫氨酸分子插入DNA双螺旋的碱基对之间。在硫氨酸浓度为1.5 ~ 10 mg/L时,带正电的硫氨酸与DNA骨架上带负电的生物聚合物磷酸基团的凹槽结合和外部静电相互作用更佳。在所有情况下,硫氨酸与DNA的相互作用导致多核苷酸热稳定性的增加。这些发现为dna -小分子相互作用的浓度依赖分子机制提供了有价值的见解,支持抗癌和抗菌药物的合理设计,以及利用分子探针进行核酸检测、成像和其他生物医学应用。
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引用次数: 0
Parameter identification based on statistical and neural network approaches for the vegetation-water model 基于统计和神经网络方法的植被-水模型参数辨识
IF 2.2 4区 生物学 Q3 BIOPHYSICS Pub Date : 2026-01-29 DOI: 10.1007/s10867-025-09698-2
Gaihui Guo, Xinyue Zhang, Hailong Yuan, Min Song

Turing patterns emerging from the vegetation-water model exhibit complex spatial and networked structures, while parameter identification of these patterns has become a challenging inverse problem. This paper aims to present two types of methods for parameter identification, based on a vegetation-water model coupled with climate data on precipitation, temperature, and carbon dioxide concentration in Zhangye. The statistical approach identifies parameters through handcrafted image feature matching using the distance metric. In addition, the deep learning method is employed for parameter identification, one is the modified ResNet50 with a regression head and integrated regularization to enhance generalization; the other is the improved VGG19 that adopts the Gaussian Error Linear Unit (GELU) function and mixed-precision training for greater efficiency. The identification results show that the deep learning methods achieve superior accuracy and robustness compared to the statistical approach, and ResNet50 achieves the best overall performance. Normalized difference vegetation index (NDVI) data further validate the numerical simulation results. Results from parameter identification on patterns enhance the parameterization and predictive capacity of vegetation-water models under climate change.

从植被-水模型中出现的图灵模式具有复杂的空间和网络结构,而这些模式的参数识别已成为一个具有挑战性的逆问题。本文基于张掖植被-水模型,结合降水、温度和二氧化碳浓度等气候数据,提出了两种参数识别方法。统计方法通过使用距离度量进行手工图像特征匹配来识别参数。此外,采用深度学习方法进行参数辨识,一种是改进的ResNet50,采用回归头和综合正则化来增强泛化;另一种是改进的VGG19,采用高斯误差线性单元(Gaussian Error Linear Unit, GELU)函数和混合精度训练来提高效率。识别结果表明,与统计方法相比,深度学习方法具有更好的准确率和鲁棒性,其中ResNet50的综合性能最好。归一化植被指数(NDVI)数据进一步验证了数值模拟结果。模式参数辨识结果增强了气候变化下植被-水模式的参数化和预测能力。
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引用次数: 0
Regulatory mechanisms of the trade off between Th17 cells and Treg cells Th17细胞和Treg细胞之间权衡的调节机制
IF 2.2 4区 生物学 Q3 BIOPHYSICS Pub Date : 2026-01-29 DOI: 10.1007/s10867-026-09701-4
Lifang Huang, Zhubin Chen, Feng Jiao

Regulatory T cells (Treg) and T helper 17 cells (Th17), both derived from naïve T cells, play pivotal roles in modulating immune responses, and their dynamic balance is critical for maintaining immune homeostasis. Existing studies predominantly focus on the regulatory mechanisms of individual cell types and lack a systematic analysis of how multiparametric interactions and stochastic perturbations jointly influence cell-fate equilibrium. In this study, we investigate the gene regulatory network of Treg and Th17 cells in two major aspects: (i) elucidating the dynamical features of the network and (ii) examining the regulatory effects of Gaussian white noise on the balance between the two lineages. By integrating systems dynamics, non-equilibrium mechanics, and stochastic process theory, we propose a unified modeling framework that incorporates Gaussian white noise to simulate stochastic perturbations in gene expression, thereby establishing a mapping between parameter sets and cellular phenotypes and quantifying the regulatory weights of key factors. Our results demonstrate that parameters such as extracellular TGF-β input, foxp3 mRNA synthesis rate, and Stat3 protein degradation rate significantly modulate the differentiation balance between Treg and Th17 cells. Furthermore, within a certain range, stronger Gaussian white noise promotes the differentiation of naïve T cells toward the Th17 lineage, thereby enhancing immune responsiveness. This finding aligns with prior experimental evidence demonstrating that stochastic noise can amplify immune response efficacy. This framework uniquely couples static and dynamic perturbations, revealing stochasticity’s role in cell-fate decisions and offering both a quantitative tool for studying Th17–Treg balance and a generalizable approach for other differentiation systems.

调节性T细胞(Treg)和辅助性T细胞(Th17)均来源于naïve T细胞,在调节免疫应答中起着关键作用,它们的动态平衡对维持免疫稳态至关重要。现有的研究主要集中在单个细胞类型的调节机制上,缺乏对多参数相互作用和随机扰动如何共同影响细胞命运平衡的系统分析。在本研究中,我们从两个主要方面研究Treg和Th17细胞的基因调控网络:(i)阐明网络的动力学特征;(ii)研究高斯白噪声对两个谱系之间平衡的调控作用。通过整合系统动力学、非平衡力学和随机过程理论,我们提出了一个统一的建模框架,其中包含高斯白噪声来模拟基因表达中的随机扰动,从而建立参数集与细胞表型之间的映射,并量化关键因素的调节权重。我们的研究结果表明,细胞外TGF-β输入、foxp3 mRNA合成率和Stat3蛋白降解率等参数显著调节Treg和Th17细胞之间的分化平衡。此外,在一定范围内,更强的高斯白噪声促进naïve T细胞向Th17谱系分化,从而增强免疫应答性。这一发现与先前的实验证据一致,表明随机噪声可以增强免疫反应的功效。该框架独特地耦合了静态和动态扰动,揭示了随机性在细胞命运决定中的作用,并为研究Th17-Treg平衡提供了定量工具,并为其他分化系统提供了可推广的方法。
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引用次数: 0
Emerging roles of NV-diamond magnetometry in brain mapping and bioimaging nv -金刚石磁强计在脑成像和生物成像中的新作用。
IF 2.2 4区 生物学 Q3 BIOPHYSICS Pub Date : 2026-01-28 DOI: 10.1007/s10867-026-09703-2
Reena Sharma, Arvind Singh Chauhan, Shaweta Sharma

Quantum sensors have emerged as a promising tool in the field of fundamental biophotonics and advanced material science applications. The goal of understanding brain functions at the level of the individual neurons is a major concern of neuroscience. Nitrogen-vacancy (NV) centers in diamond offer a potential quantum sensing approach for recording very weak magnetic fields generated by neurons with remarkable spatial and temporal resolution. The review represents new developments in the use of NV-diamond magnetometry to brain mapping and bioimaging. The current significant advances include diamond nanopillar arrays, wide-field imaging, and NV-based detection of single-neuron signals. The NV magnetometry technique is superior in its ability to combine the spatial resolution of nanoscale with microseconds time resolution, which is better than conventional methods, such as functional magnetic resonance imaging (fMRI), electroencephalography (EEG), and magnetoencephalography (MEG). In the present article, we have discussed some of the issues, such as enhancing biocompatibility, minimizing noise, and combining NV sensors with other neurotechnology. This review provides a summary of the principles, current developments, and outlooks of NV-diamond magnetometry, which can greatly revolutionize the bioimaging and mapping of brain activity.

量子传感器已成为基础生物光子学和先进材料科学应用领域的一种有前途的工具。在单个神经元水平上理解大脑功能的目标是神经科学的主要关注点。金刚石中的氮空位(NV)中心为记录神经元产生的极弱磁场提供了一种潜在的量子传感方法,具有显著的空间和时间分辨率。这篇综述代表了利用nv -金刚石磁强计进行脑成像和生物成像的新进展。目前的重大进展包括金刚石纳米柱阵列、宽视场成像和基于nv的单神经元信号检测。NV磁强计技术具有将纳米尺度的空间分辨率与微秒级的时间分辨率相结合的能力,优于功能磁共振成像(fMRI)、脑电图(EEG)和脑磁图(MEG)等传统方法。在本文中,我们讨论了一些问题,例如增强生物相容性,最小化噪声,以及将NV传感器与其他神经技术相结合。本文综述了nv -金刚石磁强计的原理、目前的发展和前景,它可以极大地改变大脑活动的生物成像和制图。
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引用次数: 0
Phase gradient modulation of spiral waves in cortical circuits using the complex Ginzburg–Landau equation 用复金兹堡-朗道方程调制皮质电路中螺旋波的相位梯度。
IF 2.2 4区 生物学 Q3 BIOPHYSICS Pub Date : 2026-01-20 DOI: 10.1007/s10867-025-09699-1
Sayge Urban, Jean-Philippe Thivierge

Disinhibited brain networks exhibit various forms of spatiotemporal waves, including complex spiral waves that evolve around a fixed spatial locus. In experiments, spiral waves are observed to alter their direction of rotation over time, for instance producing a series of waves with clockwise cycles before switching to waves rotating counterclockwise, or vice-versa. To capture this effect, we developed a model based on the Complex Ginzburg–Landau equation (CGLE). By introducing a modulation in the phase gradient of the complex field that reflects global, time-dependent fluctuations in the surrounding environment, the model produced waves that alternated in their direction of rotation. The rate of alternations was directly proportional to the amplitude of phase modulation. Conditions were explored for the emergence of quasi-stationary frozen waves and noise-induced quenching of spiral waves. Overall, the modified CGLE model provides a candidate mechanism for the emergence of spiral waves where rotational directions are dynamically altered, yielding rich forms of activity that account for the spatiotemporal patterns observed in disinhibited brain circuits.

去抑制的大脑网络表现出各种形式的时空波,包括围绕固定空间轨迹进化的复杂螺旋波。在实验中,人们观察到螺旋波会随着时间的推移改变其旋转方向,例如,在转换成逆时针旋转的波之前,会产生一系列顺时针旋转的波,反之亦然。为了捕捉这种效应,我们建立了一个基于复金兹堡-朗道方程(CGLE)的模型。通过在复杂场的相位梯度中引入调制,反映了周围环境中全局的、随时间变化的波动,该模型产生了在其旋转方向上交替的波。交替速率与相位调制的幅度成正比。探讨了准平稳冻结波的产生条件和螺旋波的噪声猝灭条件。总的来说,改进的CGLE模型为螺旋波的出现提供了一种候选机制,其中旋转方向被动态改变,产生了丰富的活动形式,可以解释在去抑制脑回路中观察到的时空模式。
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引用次数: 0
Molecular docking and dynamic simulation of escherichia coli K-12 Elements as a Biosensor for Detecting 2,4,6-Trinitrotoluene (TNT) 大肠杆菌K-12元件检测2,4,6-三硝基甲苯(TNT)生物传感器的分子对接与动态模拟
IF 2.2 4区 生物学 Q3 BIOPHYSICS Pub Date : 2026-01-03 DOI: 10.1007/s10867-025-09697-3
Nina Alexsandra, Zahra Silmi Muscifah, Arwansyah Arwansyah, Agus Kartono, Setyanto Tri Wahyudi

Trinitrotoluene (TNT) is widely used in military and industrial fields due to its strong explosive properties and chemical stability. However, its persistence in the environment and harmful effects on living organisms make it important to develop sensitive and selective detection methods. Previous research has identified the Escherichia coli genes yadG and aspC as promising components for TNT biosensors, based on their increased gene expression in response to TNT exposure. Although these findings are promising, it is still unclear whether the proteins produced from these genes directly interact with TNT at the molecular level. This study focuses on analyzing the binding interactions between TNT and the protein products of yadG and aspC using computational methods. Molecular docking showed that TNT binds more strongly to yadG (− 6.81 ± 0.02 kcal/mol) than to aspC (− 6.23 ± 0.00 kcal/mol). Further analysis using molecular dynamics simulations with MM-GBSA calculations confirmed that the yadG–TNT complex is more stable, with a binding free energy (ΔG) of − 23.58 kJ/mol, in line with fluorescence data that also indicated stronger binding to yadG. TNT binding to yadG involves aromatic residues (Tyr-106, His-153) and hydrophobic contacts (Ala-150), which may promote π–π stacking and suggest reduced water occupancy. These features highlight key principles for protein engineering and suggest a clear route from computational findings to biosensor development.

三硝基甲苯(TNT)具有极强的爆炸性能和化学稳定性,广泛应用于军事和工业领域。然而,它在环境中的持久性和对生物体的有害影响使得开发敏感和选择性的检测方法变得重要。先前的研究已经确定了大肠杆菌基因yadG和aspC作为TNT生物传感器的有希望的成分,基于它们在TNT暴露下增加的基因表达。尽管这些发现很有希望,但尚不清楚这些基因产生的蛋白质是否在分子水平上直接与TNT相互作用。本研究主要利用计算方法分析TNT与yadG和aspC蛋白产物之间的结合相互作用。分子对接表明,TNT与yadG的结合强度(- 6.81±0.02 kcal/mol)大于与aspC的结合强度(- 6.23±0.00 kcal/mol)。利用MM-GBSA计算的分子动力学模拟进一步分析证实,yadG - tnt配合物更稳定,结合自由能(ΔG)为−23.58 kJ/mol,与荧光数据一致,也表明与yadG的结合更强。TNT与yadG的结合涉及芳香残基(tyr1 -106, His-153)和疏水接触(Ala-150),可能促进π -π堆积,表明水占用减少。这些特征突出了蛋白质工程的关键原理,并为从计算发现到生物传感器的开发提供了一条明确的途径。
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引用次数: 0
Difference in cell death response between mitomycin C and 5-fluorouracil treatment studied using quartz crystal microbalance combined with simultaneous monitoring of viable cells 石英晶体微天平联合活细胞同步监测研究丝裂霉素C与5-氟尿嘧啶处理细胞死亡反应的差异。
IF 2.2 4区 生物学 Q3 BIOPHYSICS Pub Date : 2025-12-22 DOI: 10.1007/s10867-025-09695-5
Hao Long, Tomoyasu Sugiyama, Hiroshi Muramatsu

A quartz crystal microbalance (QCM) can be used to evaluate the physical properties of cells exposed to anticancer drugs. Mass-sensing techniques on electrodes detect subtle changes in adherent cells during drug treatment, providing insights into physiological, biochemical, and morphological events from a physical perspective. Although these methods have been established in many studies using living cells, their drug responses remain associated with cell viability. This study aimed to measure QCM response by simultaneously monitoring non-viable cell images. Treatment with mitomycin C (MMC) caused the resonant frequency to shift from a decrease to an increase, followed by a delayed rise in the proportion of non-viable cells. By contrast, treatment with 5-fluorouracil (5-FU) produced minimal frequency changes, accompanied by a shorter delay before cell death was observed. The fitting data to the model equations of the cumulative log-normal distribution curve showed a clear difference in parameter values between MMC and 5-FU, indicating distinct cell death processes. These results demonstrate that QCM-based monitoring of physical properties provides complementary information on drug responses and may serve as a useful tool in anticancer drug development.

石英晶体微天平(QCM)可用于评估暴露于抗癌药物的细胞的物理性质。电极上的质量传感技术检测药物治疗期间贴壁细胞的细微变化,从物理角度提供对生理、生化和形态事件的见解。尽管这些方法已经在许多使用活细胞的研究中建立起来,但它们的药物反应仍然与细胞活力有关。本研究旨在通过同时监测非活细胞图像来测量QCM反应。丝裂霉素C (MMC)使共振频率由降低变为增加,随后是无活细胞比例的延迟上升。相比之下,5-氟尿嘧啶(5-FU)治疗产生最小的频率变化,并伴有较短的细胞死亡延迟。对累积对数正态分布曲线模型方程的拟合数据显示,MMC和5-FU之间的参数值有明显差异,表明细胞死亡过程不同。这些结果表明,基于qcm的物理性质监测提供了药物反应的补充信息,可能成为抗癌药物开发的有用工具。
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引用次数: 0
Observing grazing behavior transitions in Cafeteria roenbergensis with video-rate two-photon microscopy 用视频速率双光子显微镜观察roenbergensis自助餐厅放牧行为的转变
IF 2.2 4区 生物学 Q3 BIOPHYSICS Pub Date : 2025-12-17 DOI: 10.1007/s10867-025-09696-4
Arifur Rahaman, Martin Chacon, Yuejiao Xian, Chuan Xiao, Chunqiang Li

Grazing behavior of free-living aquatic heterotrophic nanoflagellates (HNFs) on bacteria plays a central role in shaping microbial community structure and driving nutrient cycling. However, direct observation of these predator–prey interactions has been limited by the rapid motility of flagellates and the transient nature of their encounters. To overcome these challenges, this study presents a novel application of video-rate two-photon fluorescence microscopy for high-resolution, real-time imaging of fast-moving microorganisms. Using the HNF Cafeteria roenbergensis as a model system, we investigate dynamic grazing interactions between fluorescently stained bacteria and the flagellates detected via their intrinsic cellular autofluorescence. This two-photon microscope combined with real-time imaging capability enables continuous observation of the full grazing sequence: contact, capture, ingestion, and digestion, at single-cell resolution. Quantitative analyses across varying prey concentration reveal phase-specific durations and saturation behavior in grazing activities. Furthermore, real-time tracking uncovers a previously unobserved transition in grazing dynamics across two feeding behaviors of flagellates from starved to fed states in motile flagellates. This technique provides a powerful new tool to study rapid microbial interactions in situ and can be broadly applicable to diverse microbe-microbe systems. With the integration of targeted fluorescent molecular probes, this technique offers significant potential to elucidate mechanical and biochemical processes underlying microbial feeding and communication.

自由生活的水生异养纳米鞭毛虫(HNFs)对细菌的放牧行为在塑造微生物群落结构和驱动养分循环中起着核心作用。然而,对这些捕食者-猎物相互作用的直接观察受到鞭毛虫的快速运动和它们相遇的短暂性的限制。为了克服这些挑战,本研究提出了一种视频速率双光子荧光显微镜的新应用,用于高分辨率,实时成像快速移动的微生物。以HNF自助餐厅为模型系统,我们研究了荧光染色细菌与鞭毛虫之间的动态放牧相互作用,鞭毛虫通过其固有的细胞自身荧光检测到。这种双光子显微镜结合了实时成像能力,可以在单细胞分辨率下连续观察整个放牧过程:接触、捕获、摄入和消化。定量分析不同猎物浓度揭示了放牧活动的阶段性持续时间和饱和行为。此外,实时跟踪揭示了在运动鞭毛虫的两种摄食行为中,从饥饿到进食状态的放牧动态转变,这是以前未观察到的。该技术为原位快速研究微生物相互作用提供了强有力的新工具,可广泛应用于各种微生物-微生物系统。随着靶向荧光分子探针的整合,该技术为阐明微生物摄食和交流背后的机械和生化过程提供了巨大的潜力。
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引用次数: 0
Structure-based discovery and molecular dynamics evaluation of dihydrorobinetin as a potential anti-osteoclastogenic RANKL inhibitor in rheumatoid arthritis 基于结构的发现和分子动力学评价:二氢宾素是类风湿关节炎中潜在的抗破骨细胞RANKL抑制剂。
IF 2.2 4区 生物学 Q3 BIOPHYSICS Pub Date : 2025-11-19 DOI: 10.1007/s10867-025-09694-6
Devi Soorya Narayana S., Vino Sundararajan

Rheumatoid arthritis (RA) is a chronic inflammatory disease that destroys joints, and in vitro and in vivo studies have confirmed the significant role of osteoclasts in bone degradation associated with this disease. The receptor activator of nuclear factor-kappa B ligand (RANKL) is associated with osteoclast differentiation and bone degradation in RA. The present study investigated the inhibitory effects of phytocompounds against RANKL. Virtual screening of 10,100 phytochemicals retrieved from the IMPPAT database was performed using AutoDock Vina to identify the top 10 compounds with the best binding scores. The top ten compounds were filtered using the ADME property to identify the most promising lead compound. The lead compound was furthermore analyzed using a 1-µs molecular dynamics simulation with GROMACS to understand the stability of the complex in the system. MM-PBSA was employed for binding energy calculations, and additional post-simulation analyses, including principal component analysis, free energy landscape plotting, and VMD visualization, were performed. Dihydrorobinetin was the most promising inhibitor of the RANKL protein after filtration via ADMET analysis, with a strong binding affinity of − 8.8 kcal/mol, forming four hydrogen bonds. The 1-µs simulation revealed stable binding of dihydrorobinetin with RANKL, and the binding energy calculations performed via the MM-PBSA method showed favorable binding and stability of the complex. This study provides interesting insights into the therapeutic potential of dihydrorobinetin by inducing conformational changes in RANKL to treat bone destruction in RA, laying the groundwork for further experimental validation to confirm its efficacy and clinical potential.

类风湿性关节炎(RA)是一种破坏关节的慢性炎症性疾病,体外和体内研究证实了破骨细胞在与该疾病相关的骨降解中的重要作用。核因子- κ B配体受体激活因子(RANKL)与RA的破骨细胞分化和骨降解有关。本文研究了植物化合物对RANKL的抑制作用。利用AutoDock Vina对从IMPPAT数据库中检索到的10,100种植物化学物质进行虚拟筛选,以确定结合得分最高的前10种化合物。利用ADME特性对前十名化合物进行过滤,以确定最有希望的先导化合物。利用GROMACS进行1µs分子动力学模拟,进一步分析先导化合物,以了解配合物在体系中的稳定性。采用MM-PBSA进行结合能计算,并进行主成分分析、自由能景观绘制和VMD可视化等模拟后分析。经ADMET分析过滤后,二氢宾素是最有希望的RANKL蛋白抑制剂,具有- 8.8 kcal/mol的强结合亲和力,形成4个氢键。1µs模拟表明,二氢联宾素与RANKL结合稳定,MM-PBSA方法计算的结合能表明配合物具有良好的结合和稳定性。本研究通过诱导RANKL构象改变治疗RA骨破坏,为二氢罗宾丁的治疗潜力提供了有趣的见解,为进一步的实验验证奠定了基础,以确认其疗效和临床潜力。
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引用次数: 0
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