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1.
Peter K. Windsor Stephen P. Plassmeyer Dominic S. Mattock Jonathan C. Bradfield Erika Y. Choi Bill R. Miller III Byung Hee Han 《International journal of molecular sciences》2021,22(6)
Deposition of amyloid β (Aβ) fibrils in the brain is a key pathologic hallmark of Alzheimer’s disease. A class of polyphenolic biflavonoids is known to have anti-amyloidogenic effects by inhibiting aggregation of Aβ and promoting disaggregation of Aβ fibrils. In the present study, we further sought to investigate the structural basis of the Aβ disaggregating activity of biflavonoids and their interactions at the atomic level. A thioflavin T (ThT) fluorescence assay revealed that amentoflavone-type biflavonoids promote disaggregation of Aβ fibrils with varying potency due to specific structural differences. The computational analysis herein provides the first atomistic details for the mechanism of Aβ disaggregation by biflavonoids. Molecular docking analysis showed that biflavonoids preferentially bind to the aromatic-rich, partially ordered N-termini of Aβ fibril via the π–π interactions. Moreover, docking scores correlate well with the ThT EC50 values. Molecular dynamic simulations revealed that biflavonoids decrease the content of β-sheet in Aβ fibril in a structure-dependent manner. Hydrogen bond analysis further supported that the substitution of hydroxyl groups capable of hydrogen bond formation at two positions on the biflavonoid scaffold leads to significantly disaggregation of Aβ fibrils. Taken together, our data indicate that biflavonoids promote disaggregation of Aβ fibrils due to their ability to disrupt the fibril structure, suggesting biflavonoids as a lead class of compounds to develop a therapeutic agent for Alzheimer’s disease. 相似文献
2.
基于分形几何理论,考虑微凸体因应变硬化而造成弹塑性变形阶段硬度随变形量变化而变化,建立结合面第一、第二弹塑性变形阶段单次加载刚度分形模型。推导出在计入硬度变化的情况下,单个微凸体在弹塑性变形阶段法向接触刚度与接触面积之间的关系式,进而得出结合面在弹塑性变形阶段法向接触刚度与接触面积、接触载荷之间量纲为一的关系式,并通过仿真分析得出相关参数对结合面法向接触刚度的影响。仿真结果显示:考虑硬度变化时,结合面量纲一法向接触刚度的值与法向实际接触载荷、实际接触面积之间存在关系;结合面法向接触刚度随着分形维数D的增大而增大;分形维数一定时,结合面法向接触刚度随表面长度尺度参数G值增大而增大。 相似文献
3.
4.
针对移动机器人使用超声波传感器检测环境时存在干扰与数据不确定性问题,在分析超声波传感器工作原理和相邻位置检测数据的关联特性后,提出了基于三位置超声波检测的环境轮廓构建方法,利用超声波对室内环境进行建图;再使用改进强跟踪UKF-SLAM将超声波测量数据和移动机器人驱动模型进行滤波融合,得到更准确的位姿信息与地图特征。搭建仿真环境,并通过搭载有超声波传感器的全向轮移动机器人在实验环境内验证。仿真结果表明改进方法与其他算法相比,定位和地图构建的误差降低58.058%。室内实验中,获取环境特征的平均误差降低了50.286 3%,进一步验证了提出算法的可行性与有效性。该方法对机器人同步定位与地图构建有一定参考价值。 相似文献
5.
建立了高效液相色谱-高分辨质谱法分析鉴定拉萨大黄化学成分。选用Agilent Zorbax SB-C18柱(150 mm×4.6 mm×5 μm),以乙腈和水为流动相进行梯度洗脱,流速0.5 mL/min;采用电喷雾离子源,在正、负离子模式下对拉萨大黄提取物进行一级和多级全扫描质谱分析。综合分析化合物的色谱和质谱行为,并结合对照品、文献和数据库等相关数据鉴定化合物。在负离子模式下,鉴定出63种化合物;正离子模式下,鉴定出54种化合物。所检测到的化合物包括22种鞣质类、28种茋类、6种黄酮类、3种苯丙酸类、2种苯丁酮类和2种有机酸类,其中有53种化合物为在该药材中首次发现,且未发现蒽醌类成分。该方法快速、灵敏,不仅提高了拉萨大黄复杂基质中微量化合物的鉴定效率,同时实现了对拉萨大黄提取物中不同类型化合物的分析鉴别,为进一步阐明拉萨大黄的药效物质基础及质控标准提供了科学依据。 相似文献
6.
Eugene Metakovsky Laura Pascual Patrizia Vaccino Viktor Melnik Marta Rodriguez-Quijano Yulia Popovych Sabina Chebotar William John Rogers 《International journal of molecular sciences》2021,22(4)
The Gli-B1-encoded γ-gliadins and non-coding γ-gliadin DNA sequences for 15 different alleles of common wheat have been compared using seven tests: electrophoretic mobility (EM) and molecular weight (MW) of the encoded major γ-gliadin, restriction fragment length polymorphism patterns (RFLPs) (three different markers), Gli-B1-γ-gliadin-pseudogene known SNP markers (Single nucleotide polymorphisms) and sequencing the pseudogene GAG56B. It was discovered that encoded γ-gliadins, with contrasting EM, had similar MWs. However, seven allelic variants (designated from I to VII) differed among them in the other six tests: I (alleles Gli-B1i, k, m, o), II (Gli-B1n, q, s), III (Gli-B1b), IV (Gli-B1e, f, g), V (Gli-B1h), VI (Gli-B1d) and VII (Gli-B1a). Allele Gli-B1c (variant VIII) was identical to the alleles from group IV in four of the tests. Some tests might show a fine difference between alleles belonging to the same variant. Our results attest in favor of the independent origin of at least seven variants at the Gli-B1 locus that might originate from deeply diverged genotypes of the donor(s) of the B genome in hexaploid wheat and therefore might be called “heteroallelic”. The donor’s particularities at the Gli-B1 locus might be conserved since that time and decisively contribute to the current high genetic diversity of common wheat. 相似文献
7.
Md Saifur Rahman Md Badrul Alam Young Kyun Kim Mst Hur Madina Ismail Fliss Sang Han Lee Jin Cheol Yoo 《International journal of molecular sciences》2021,22(10)
In this study, we investigate the immunomodulatory effects of a novel antimicrobial peptide, YD1, isolated from Kimchi, in both in vitro and in vivo models. We establish that YD1 exerts its anti-inflammatory effects via up-regulation of the Nrf2 pathway, resulting in the production of HO-1, which suppresses activation of the NF-κB pathway, including the subsequent proinflammatory cytokines IL-1β, IL-6, and TNF-α. We also found that YD1 robustly suppresses nitric oxide (NO) and prostaglandin E2 (PGE2) production by down-regulating the expression of the upstream genes, iNOS and COX-2, acting as a strong antioxidant. Collectively, YD1 exhibits vigorous anti-inflammatory and antioxidant activity, presenting it as an interesting potential therapeutic agent. 相似文献
8.
Kyunghee Kim Jisue Kim Hyoungseob Kim Gun Yong Sung 《International journal of molecular sciences》2021,22(4)
Owing to the prohibition of cosmetic animal testing, various attempts have recently been made using skin-on-a-chip (SOC) technology as a replacement for animal testing. Previously, we reported the development of a pumpless SOC capable of drug testing with a simple drive using the principle that the medium flows along the channel by gravity when the chip is tilted using a microfluidic channel. In this study, using pumpless SOC, instead of drug testing at the single-cell level, we evaluated the efficacy of α-lipoic acid (ALA), which is known as an anti-aging substance in skin equivalents, for skin tissue and epidermal structure formation. The expression of proteins and changes in genotyping were compared and evaluated. Hematoxylin and eosin staining for histological analysis showed a difference in the activity of fibroblasts in the dermis layer with respect to the presence or absence of ALA. We observed that the epidermis layer became increasingly prominent as the culture period was extended by treatment with 10 μM ALA. The expression of epidermal structural proteins of filaggrin, involucrin, keratin 10, and collagen IV increased because of the effect of ALA. Changes in the epidermis layer were noticeable after the ALA treatment. As a result of aging, damage to the skin-barrier function and structural integrity is reduced, indicating that ALA has an anti-aging effect. We performed a gene analysis of filaggrin, involucrin, keratin 10, integrin, and collagen I genes in ALA-treated human skin equivalents, which indicated an increase in filaggrin gene expression after ALA treatment. These results indicate that pumpless SOC can be used as an in vitro skin model similar to human skin, protein and gene expression can be analyzed, and it can be used for functional drug tests of cosmetic materials in the future. This technology is expected to contribute to the development of skin disease models. 相似文献
9.
Dr. Laurent David Dr. Mark Wenlock Dr. Patrick Barton Dr. Andreas Ritzén 《ChemMedChem》2021,16(17):2669-2685
Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Å2 was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R2=0.92) with an experimental measure of hydrogen bond donor potential, Δlog Poct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility. 相似文献
10.
Bingrong Li Yaowu Wei Jinhu Wang Junfeng Chen Nan Li 《Journal of the American Ceramic Society》2021,104(9):4878-4890
Well-sintered CaO granules with hydration resistance are very important for the manufacturing and application of CaO-containing refractories. CaO granules with sol-processed metal oxide protective layers were prepared by granulation and surface treatment. The obtained results indicated that the usage of nano sol greatly improved the hydration resistance of CaO granules, especially when the CaO granules were treated by alumina sol. The promoting effect of nano sols in the sintering processes improved the density of CaO granules. Nanoparticles reacted with lime at lower temperature and a new phase was formed uniformly in the treated layer, which promoted densification of the treated layer. The grain size of CaO granules in the treated layer was increased obviously with the promotion of sintering. Moreover, nanoparticles were favorable for the formation of direct bonding between CaO grains by decreasing the dihedral angle. 相似文献