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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.
Dr. Saeed Chashmniam Dr. João M. C. Teixeira Prof. Juan Carlos Paniagua Prof. Miquel Pons 《Chembiochem : a European journal of chemical biology》2021,22(6):1001-1004
Coupling of side chain dynamics over long distances is an important component of allostery. Methionine side chains show the largest intrinsic flexibility among methyl-containing residues but the actual degree of conformational averaging depends on the proximity and mobility of neighboring residues. The 13C NMR chemical shifts of the methyl groups of methionine residues located at long distances in the same protein show a similar scaling with respect to the values predicted from the static X-ray structure by quantum methods. This results in a good linear correlation between calculated and observed chemical shifts. The slope is protein dependent and ranges from zero for the highly flexible calmodulin to 0.7 for the much more rigid calcineurin catalytic domain. The linear correlation is indicative of a similar level of side-chain conformational averaging over long distances, and the slope of the correlation line can be interpreted as an order parameter of the global side-chain flexibility. 相似文献
3.
Patil Rupesh C. Jagdale Ashutosh A. Patil Uttam P. Ghodake Jeevan S. Mali Sawanta S. Hong Chang K. Patil Suresh S. 《Catalysis Letters》2021,151(12):3617-3631
Catalysis Letters - We converted agro-waste Custard Apple Peels (CAP) to ash via thermal treatment, on which Pd(OAc)2 was immobilized easily that produced a low-cost, highly efficient Pd/CAP-ash... 相似文献
4.
Leticia B. Rosa Rochanna L. Aires Laiane S. Oliveira Josielle V. Fontes Prof. Danilo C. Miguel Prof. Camilla Abbehausen 《ChemMedChem》2021,16(11):1682-1696
Leishmaniasis is one of the most neglected diseases worldwide and is considered a serious public health issue. The current therapeutic options have several disadvantages that make the search for new therapeutics urgent. Gold compounds are emerging as promising candidates based on encouraging in vitro and limited in vivo results for several AuI and AuIII complexes. The antiparasitic mechanisms of these molecules remain only partially understood. However, a few studies have proposed the trypanothione redox system as a target, similar to the mammalian thioredoxin system, pointed out as the main target for several gold compounds with significant antitumor activity. In this review, we present the current status of the investigation and design of gold compounds directed at treating leishmaniasis. In addition, we explore potential targets in Leishmania parasites beyond the trypanothione system, taking into account previous studies and structure modulation performed for gold-based compounds. 相似文献
5.
Wireless Personal Communications - This research work explores the neural network learning capabilities by using a multi-layer perceptron artificial neural network to predict signal power loss by... 相似文献
6.
Stéphane J. C. Weusten Luc C. E. M. Murrer Matheus T. de Groot John van der Schaaf 《American Institute of Chemical Engineers》2021,67(6):e17263
This article investigates the effect of inlet shape, entrance length, and turbulence promoters on mass transfer by using 3D-printed electrolyzers. Our results show that the inlet design can promote turbulence and lead to an earlier transition to turbulent flow. The Reynolds number at which the transition occurs can be predicted by the ratio of the cross-sectional area of the inlet to the cross-sectional area of the electrolyzer channel. A longer entrance length results in more laminar behavior and a later transition to turbulent flow. With an entrance length of 550 mm, the inlet design did no longer affect the mass transfer performance significantly. The addition of gyroid type turbulence promoters resulted in a factor of 2 to 4 increase in mass transfer depending on inlet design, entrance length, and the type of promoter. From one configuration to another, there was a minimal variation in pressure drop (<1600 Pa). 相似文献
7.
Kaio C. S. Rodrigues Ivan I. K. Veloso Marcelo P. A. Ribeiro Antonio J. G. Cruz Alberto C. Badino 《加拿大化工杂志》2021,99(1):401-409
Fast, simple, accurate, and inexpensive methods for obtaining analyte concentration data are desirable in the industrial sector. In the present study, the use of Fourier transform mid‐infrared (FT‐MIR) spectroscopy, combined with partial least squares (PLS) regression, was investigated as a tool for real‐time monitoring of processes of ethanol absorption in glycols. Calibration was performed using simple synthetic samples containing ethanol, water, and monoethylene glycol (MEG) or diethylene glycol (DEG). The PLS models presented excellent performance, with correlation coefficients (R2) close to unity and root‐mean‐square errors of cross‐validation (RMSECV) and prediction (RMSEP) lower than 2% of the calibration data ranges for both analytes (ethanol and water) in both absorbents (MEG and DEG). The monitoring technique developed has potential to be applied in absorption processes and could also be used in other large‐scale unit operations, providing information in real time and enhancing process control. 相似文献
8.
Lalitha Kodumudi Venkataraman Tingting Zhu Monica Pinto Salazar Kathrin Hofmann Aamir Iqbal Waidha J. C. Jaud Pedro B. Groszewicz Jürgen Rödel 《Journal of the American Ceramic Society》2021,104(5):2201-2212
Na1/2Bi1/2TiO3-based materials have been earmarked for one of the first large-volume applications of lead-free piezoceramics in high-power ultrasonics. Zn2+-doping is demonstrated as a viable route to enhance the thermal depolarization temperature and electromechanically harden (1-y)Na1/2Bi1/2TiO3-yBaTiO3 (NBT100yBT) with a maximum achievable operating temperature of 150 °C and mechanical quality factor of 627 for 1 mole % Zn2+-doped NBT6BT. Although quenching from sintering temperatures has been recently touted to enhance TF-R, with quenching the doped compositions featuring an additional increase in TF-R by 17 °C, it exhibits negligible effect on the electromechanical properties. The effect is rationalized considering the missing influence on conductivity and therefore, negligible changes in the defect chemistry upon quenching. High-resolution diffraction indicates that Zn2+-doped samples favor the tetragonal phase with enhanced lattice distortion, further corroborated by 23Na Nuclear Magnetic Resonance investigations. 相似文献
9.
Lucas F. de Lima Cristiane C. Maciel André L. Ferreira Rafael J. G. Rubira Carlos J. L. Constantino Marystela Ferreira 《应用聚合物科学杂志》2021,138(5):49750
In this paper, we report the controlled fabrication of layer-by-layer (LbL) films deposited on gold substrates with three different supramolecular architectures using polypyrrole (Ppy) and magnetite nanoparticles (Fe3O4-np), besides conventional poly(allylamine hydrochloride) (PAH) e poly(vinyl sulfonic acid) (PVS) polyelectrolytes, demonstrating the synergistic effect between Ppy and Fe3O4-np such as a result of their interaction. Modified gold electrodes were analyzed by contact angle (wettability), surface plasmon resonance (SPR), raman spectroscopy, cyclic voltammetry, and electrochemical impedance spectroscopy. The (Fe3O4-np/Ppy)3 architecture was also evaluated by scanning electron microscopy. The modified gold electrodes present more homogeneous covering, higher electron transfer and a decrease of resistance with the incorporation of the nanostructured materials such as Ppy and Fe3O4-np forming (Fe3O4-np/Ppy)3 LbL film. The results carried out in this study suggest that the (Fe3O4-np/Ppy)3 LbL film can be applied as a possible electrochemical or optical non-enzymatic sensor for analytical detection. 相似文献
10.
Kaitlin A. Doucette Prangthong Chaiyasit Donn L. Calkins Kayli N. Martinez Cameron Van Cleave Callan A. Knebel Anan Tongraar Debbie C. Crans 《International journal of molecular sciences》2021,22(1)
The interactions of amino acids and peptides at model membrane interfaces have considerable implications for biological functions, with the ability to act as chemical messengers, hormones, neurotransmitters, and even as antibiotics and anticancer agents. In this study, glycine and the short glycine peptides diglycine, triglycine, and tetraglycine are studied with regards to their interactions at the model membrane interface of Aerosol-OT (AOT) reverse micelles via 1H NMR spectroscopy, dynamic light scattering (DLS), and Langmuir trough measurements. It was found that with the exception of monomeric glycine, the peptides prefer to associate between the interface and bulk water pool of the reverse micelle. Monomeric glycine, however, resides with the N-terminus in the ordered interstitial water (stern layer) and the C-terminus located in the bulk water pool of the reverse micelle. 相似文献