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1.
Shraddha Parate Vikas Kumar Danishuddin Jong Chan Hong Keun Woo Lee 《International journal of molecular sciences》2021,22(10)
Heparanase (Hpse) is an endo-β-D-glucuronidase capable of cleaving heparan sulfate side chains. Its upregulated expression is implicated in tumor growth, metastasis and angiogenesis, thus making it an attractive target in cancer therapeutics. Currently, a few small molecule inhibitors have been reported to inhibit Hpse, with promising oral administration and pharmacokinetic (PK) properties. In the present study, a ligand-based pharmacophore model was generated from a dataset of well-known active small molecule Hpse inhibitors which were observed to display favorable PK properties. The compounds from the InterBioScreen database of natural (69,034) and synthetic (195,469) molecules were first filtered for their drug-likeness and the pharmacophore model was used to screen the drug-like database. The compounds acquired from screening were subjected to molecular docking with Heparanase, where two molecules used in pharmacophore generation were used as reference. From the docking analysis, 33 compounds displayed higher docking scores than the reference and favorable interactions with the catalytic residues. Complex interactions were further evaluated by molecular dynamics simulations to assess their stability over a period of 50 ns. Furthermore, the binding free energies of the 33 compounds revealed 2 natural and 2 synthetic compounds, with better binding affinities than reference molecules, and were, therefore, deemed as hits. The hit compounds presented from this in silico investigation could act as potent Heparanase inhibitors and further serve as lead scaffolds to develop compounds targeting Heparanase upregulation in cancer. 相似文献
2.
为了提高RH无铬真空槽的使用寿命及保证使用过程的稳定性,通过对影响RH真空槽使用寿命的因素进行机理分析,有针对性地开展了技术攻关。采取改进浸渍管与环流管砌砖工艺、增加挡墙工艺、优化下部槽钢结构、RH真空槽焊接漏点检测和化冷钢技术等措施,使某公司RH真空槽浸渍管寿命从100炉提升到135炉左右,实现了1套下部槽与2套浸渍管与环流管配套使用,提高生产的稳定性,取得了良好的经济效益和社会效益。 相似文献
3.
目的 了解我国市售饮料中游离糖及其单体的含量,为游离糖摄入及其风险评估提供基础数据,为制定完善相关政策提供科学依据。方法 根据我国饮料行业产销量并结合地理分布,2015年采集9类饮料样品共计708份;根据美国分析化学家协会(AOAC)2000.17方法,以高效离子色谱-脉冲安培检测法测定其中的单糖和二糖(葡萄糖、果糖、蔗糖、半乳糖)含量。结果 708份饮料样品中游离糖含量均值为8.4 g/100 g,其中固体饮料中游离糖含量达41.2 g/100 g,除固体饮料外,果蔬汁类饮料(10.6 g/100 g)、碳酸饮料(9.2 g/100 g)游离糖平均含量较高。葡萄糖含量最高的三类饮料分别为果蔬汁类饮料、碳酸饮料和风味饮料;果糖含量最高的三类饮料分别为碳酸饮料、果蔬汁类饮料和风味饮料;固体饮料、咖啡饮料、蛋白饮料、植物饮料蔗糖含量高于其他种类饮料。36.3%(257/708)的饮料中游离糖含量>10 g/100 g。果蔬汁类饮料(61.8%,89/144)、碳酸饮料(52.8%,84/159)和风味饮料(41.7%,5/12)中游离糖含量>10 g/100 g的比例位居前三位。结论 2015年我国市售饮料中游离糖含量普遍较高,其中果蔬汁饮料、碳酸饮料中游离糖含量高于其他饮料。 相似文献
4.
Since the discovery in 1922 of 2,2-diphenyl-1-(2,4,6-trinitrophenyl) hydrazyl stable free radical (DPPH·), the chemistry of such open-shell compounds has developed continuously, allowing for both theoretical and practical advances in the free radical chemistry area. This review presents the important, general and modern aspects of the chemistry of hydrazyl free radicals and the science behind it. 相似文献
5.
Shimei Fu Song Xue Jun Chen Shuai Shang Hui Xiao Yu Zang Xuexi Tang 《International journal of molecular sciences》2021,22(4)
The effects of ultraviolet (UV) radiation, particularly UV-B on algae, have become an important issue as human-caused depletion of the protecting ozone layer has been reported. In this study, the effects of different short-term UV-B radiation on the growth, physiology, and metabolism of Porphyra haitanensis were examined. The growth of P. haitanensis decreased, and the bleaching phenomenon occurred in the thalli. The contents of total amino acids, soluble sugar, total protein, and mycosporine-like amino acids (MAAs) increased under different UV-B radiation intensities. The metabolic profiles of P. haitanensis differed between the control and UV-B radiation-treated groups. Most of the differential metabolites in P. haitanensis were significantly upregulated under UV-B exposure. Short-term enhanced UV-B irradiation significantly affected amino acid metabolism, carbohydrate metabolism, glutathione metabolism, and phenylpropane biosynthesis. The contents of phenylalanine, tyrosine, threonine, and serine were increased, suggesting that amino acid metabolism can promote the synthesis of UV-absorbing substances (such as phenols and MAAs) by providing precursor substances. The contents of sucrose, D-glucose-6-phosphate, and beta-D-fructose-6-phosphate were increased, suggesting that carbohydrate metabolism contributes to maintain energy supply for metabolic activity in response to UV-B exposure. Meanwhile, dehydroascorbic acid (DHA) was also significantly upregulated, denoting effective activation of the antioxidant system. To some extent, these results provide metabolic insights into the adaptive response mechanism of P. haitanensis to short-term enhanced UV-B radiation. 相似文献
6.
Geetanjali Yadav Leonard A. Fabiano Lindsay Soh Julie Zimmerman Ramkrishna Sen Warren D. Seider 《American Institute of Chemical Engineers》2021,67(1):e16992
Algae-to-biodiesel processes are hindered by high costs and low energy return on investment.1,2. Herein, three foci in research improve algae-to-biodiesel processes by: (1) reducing high installation and energy costs in the CO2 sequestration, cultivation, and harvesting stages; (2) improving oil extraction and biodiesel generation; and (3) increasing utilization of the proteins in lipid-extracted biomass (e.g., for animal feed), as well as the omega-3 fatty acids for nutraceuticals and food supplements. A process is introduced that uses carbon dioxide to aid in all three of these foci. CO2 is used first in the form of microbubbles to lyse algae cell walls, releasing triglyceride oils. CO2 also aids with transesterification of these triglycerides using methanol. At low temperatures (353.15–368.15 K) and intermediate pressures (5–10 MMPa), carbon dioxide causes methanol to dissolve partially in the triglyceride phase and triglyceride to dissolve partially in the methanol phase, increasing the transesterification reaction rate. Due to the nondestructive nature of these processes, other metabolites can also be harvested providing improvements in both mass and economic efficiency with an overall sharp reduction in the modeled price of biodiesel. 相似文献
7.
测定了蒜头果种仁的蛋白质含量、粗脂肪含量及蒜头果种仁油脂肪酸组成和矿质元素含量,并采用氨基酸自动分析仪测定蒜头果种仁的氨基酸组成,对其氨基酸营养价值进行评价。结果表明:蒜头果种仁蛋白质含量为21.02%,粗脂肪含量为61.05%,蒜头果种仁油中共检出17种脂肪酸,包括5种饱和脂肪酸和12种不饱和脂肪酸,其中神经酸的含量最高,为45.04%;蒜头果种仁含有17种氨基酸,其中7种为必需氨基酸,其氨基酸比值系数分(SRC)为77.25,营养价值较高;蒜头果种仁中含有K、P、Mg、S、Ca、Fe、Mn等矿质元素。蒜头果种仁营养成分丰富,可进一步加强其资源化利用。 相似文献
8.
Dr. Anders Højgaard Hansen Henriette B. Christensen Dr. Sunil K. Pandey Dr. Eugenia Sergeev Alice Valentini Julia Dunlop Domonkos Dedeo Simone Fratta Dr. Brian D. Hudson Prof. Graeme Milligan Prof. Trond Ulven Prof. Elisabeth Rexen Ulven 《ChemMedChem》2021,16(21):3326-3341
Free fatty acid receptor 2 (FFA2) is a sensor for short-chain fatty acids that has been identified as an interesting potential drug target for treatment of metabolic and inflammatory diseases. Although several ligand series are known for the receptor, there is still a need for improved compounds. One of the most potent and frequently used antagonists is the amide-substituted phenylbutanoic acid known as CATPB ( 1 ). We here report the structure-activity relationship exploration of this compound, leading to the identification of homologues with increased potency. The preferred compound 37 (TUG-1958) was found, besides improved potency, to have high solubility and favorable pharmacokinetic properties. 相似文献
9.
Shucheng Qin Zhenrong Jia Lei Meng Can Zhu Wenbin Lai Jinyuan Zhang Wenchao Huang Chenkai Sun Beibei Qiu Yongfang Li 《Advanced functional materials》2021,31(25):2102361
Organic solar cells (OSCs) have recently reached a remarkably high efficiency and become a promising technology for commercial application. However, OSCs with top efficiency are mostly processed by halogenated solvents and with additives that are not environmentally friendly, which hinders large-scale manufacture. In this study, high-performance tandem OSCs, based on polymer donors and two small-molecule acceptors with different bandgaps, are fabricated by solution processing with non-halogenated solvents without additive. Importantly, the two active layers developed from non-halogenated solvents show better phase segregation and charge transport properties, leading to superior performance than halogenated ones. As a result, a tandem OSC with high efficiency of up to 16.67% is obtained, showing unique advantages in future massive production. 相似文献
10.
Polyvinylidene fluoride (PVDF) has several crystal forms of which the α-form is nonpolar, while the β-form is polar and has the highest piezoelectric constant. α PVDF, when stretched, transforms into the β form, which has wide applications in sensors and actuators. Steered molecular dynamics simulations are used to study the transformation of a single chain of PVDF from a trans–gauche conformation to an all trans one. The Helmholtz free energy change (∆F) is estimated using Jarzynski's equality. The transformation starts at the chain ends followed by the transformation of the remaining chain. The free energy change for the transformation is found to be always positive, indicating that the TGTG' form has higher thermodynamic stability than the all trans form throughout the studied temperature range. With increasing temperature, free energy change for the transformation increases monotonically. 相似文献