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排序方式: 共有125条查询结果,搜索用时 31 毫秒
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Mariyana Atanasova Ivan Dimitrov Stefan Ivanov Borislav Georgiev Strahil Berkov Dimitrina Zheleva-Dimitrova Irini Doytchinova 《Molecules (Basel, Switzerland)》2022,27(10)
Acetylcholinesterase (AChE) is one of the classical targets in the treatment of Alzheimer’s disease (AD). Inhibition of AChE slows down the hydrolysis of acetycholine and increases choline levels, improving the cognitive function. The achieved success of plant-based natural drugs acting as AChE inhibitors, such as galantamine (GAL) from Galanthus genus and huperzine A from Huperzia serrate (approved drug in China), in the treatment of AD, and the fact that natural compounds (NCs) are considered as safer and less toxic compared to synthetic drugs, led us to screen the available NCs (almost 150,000) in the ZINC12 database for AChE inhibitory activity. The compounds were screened virtually by molecular docking, filtered for suitable ADME properties, and 32 ligands from 23 structural groups were selected. The stability of the complexes was estimated via 1 μs molecular dynamics simulation. Ten compounds formed stable complexes with the enzyme and had a vendor and a reasonable price per mg. They were tested for AChE inhibitory and antioxidant activity. Five compounds showed weak AChE inhibition and three of them exhibited high antioxidant activity. 相似文献
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ABSTRACT Azo dyes are a group of chemical moieties joined by azo (-N=N-) group with potential usefulness in different industrial applications. But these dyes are not devoid of hazardous consequence because of poor affinity for the fibre and discharge into the water stream. The chemical aspects of 72 azo dyes towards cellulose fibre in terms of their affinity by QSPR have been explored in the present work. We have employed two approaches, namely balance of correlation without IIC (TF1) and balance of correlation with IIC (TF2), to generate 16 QSAR models from 8 splits. The determination coefficient of calibration and validation set was found higher when the QSPR models were developed using the index of ideality correlation (IIC) parameter (TF2). The model developed with TF2 for split 3 was considered as a prominent model because the determination coefficient of the validation set was maximum (r 2 = 0.9468). The applicability domain (AD) was also analysed based on ‘statistical defect’, d(A) for a SMILES attribute. The mechanistic interpretation was done by identifying the SMILES attributes responsible for the promoter of endpoint increase and promoter of endpoint decrease. These SMILES attributes were applied to design 15 new dyes with higher affinity for cellulose fibre. 相似文献
24.
del Nozal MJ Toribio L Bernal JL Alonso C Jiménez JJ 《Journal of separation science》2004,27(12):1023-1029
A study of the enantiomeric separation of omeprazole and several related benzimidazoles, using supercritical fluid chromatography (SFC), on the amylose based column Chiralpak AD is presented in this work. The effect of the organic modifier as well as temperature on the retention and enantioresolution was investigated. Alcohol-type modifiers provided the best results, allowing the enantiomeric separation of all the compounds studied with resolutions that were in most cases higher than 2, and analysis times lower than 10 minutes. An investigation of the temperature effect revealed that the isoelution temperature was below the working temperature range in only two cases, and hence it was better to work at the highest temperature permitted. 相似文献
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分析AD590设计数字温度计的工作原理,通过简单改进提高实验的精度,并扩展了设计数字温度计的应用空间。 相似文献
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Softness really is the hard force! Reported here was the critical yet long-overlooked role of electronic polarizability (i.e., softness) effect in controlling absolute stereochemical courses of general asymmetric induction events. Thus, a sensitive dependence of the sense of chiral induction on an alkene substrate’s substituent electronic polarizability character was uncovered from a range of structurally highly comparable Sharpless asymmetric dihydroxylation (AD) systems, from which a new polarizability-based stereochemical model of predictive power was suggested. 相似文献
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阻抗谱检测的目的在于获取不同物质之间微弱的介电差异信息或同一物质的介电变化信息,并据此对其组成、结构及其变化特征进行分析.常规单通道的阻抗谱检测技术对于物质间的差异和变化信息检测易受传感器和样品体系等基底信号的影响.本研究提出了一种基于AD5933阻抗转换芯片简化阻抗测量的双通道差分式阻抗谱检测技术,并研制了检测仪器,在1 ~ 91 kHz频率范围内,对比分析了基底信号分别为200,400和1000 mV,响应信号增加量0~100 mV时双通道差分和单通道检测的灵敏度,并考察了在激励峰峰值为18 V的条件下,汽油、柴油、喷气燃料及润滑油共7个样品在单通道,以空气及喷气燃料为参比的双通道差分检测的灵敏度差异.结果表明,单通道检测受基底信号影响较大,随基底信号增加,检测灵敏度降低;双通道差分式检测技术的灵敏度为单通道检测的1~2个数量级,且不受基底信号影响;以喷气燃料为参比的差分检测灵敏度分别是以空气为参比的差分检测及单通道检测的5 ~10倍及9~12倍,证实了通过合理选择参比样品,双通道差分检测能够极大地提高阻抗检测灵敏度. 相似文献
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为了探寻治疗阿尔茨海默症(AD)的潜在双靶标活性化合物,本研究设计合成了5个新的查尔酮衍生物,并对它们的生物活性进行了评价。酶活性测定结果表明,化合物C1~C5对乙酰胆碱酯酶(AChE)和丁酰胆碱酯酶(BuChE)均具有显著的抑制活性。其中,化合物C4对AChE和BuChE有明显的抑制作用,IC50分别为6.00和2.63μmol/L。细胞实验表明,化合物C4对Glu、H2O2和Aβ1-42诱导的神经母细胞瘤SH-SY5Y损伤具有显著的保护作用,且呈剂量依赖性。Y迷宫和Morris水迷宫研究表明,C4能改善东莨菪碱诱导的小鼠的认知障碍和背景记忆能力,且对小鼠自主活动无影响,具有毒副作用小的优点。此外,C4能显著降低小鼠皮层总胆碱酯酶和丙二醛含量,提高谷胱甘肽过氧化物酶和超氧化物歧化酶含量。分子模拟显示,化合物C4能够结合AChE和BuChE的催化活性位点和外周阴离子位点。因此,化合物C4可能是一种很有前途的双靶向活性分子,值得做进一步的结构优化和活性评价,以期发现更安全高效的AD治疗药物。 相似文献
29.
A series of donor-acceptor-donor (D-A-D) type blue thermally activated delayed fluorescence (TADF) emitters, namely, 2,7-DtBuCz-AD, 3,6-DtBuCz-AD, 3,6-DMAC-AD, and 3,6-DMAC-AD-CF3, were developed with highly rigid acridin-9(10H)-one (i.e. acridone [AD]) as acceptor. The regioisomeric effect study revealed that the attachment of donors at 3,6-sites of AD ring dramatically enhanced TADF ratio in comparison with the 2,7-site isomer. On the one hand, by varying donors from dimethylacridine (DMAC) to tert-butylcarbazole (tBuCz) at 3,6-sites of AD ring, the emission color purity of blue TADF emitters was improved from sky blue to deep blue. On the other hand, by introducing trifluoromethyl (CF3) onto 9-site phenyl ring of 3,6-DtBuCz-AD, the efficiency stability of the sky blue emission for 3,6-DMAC-AD-CF3 was remarkably improved. The deep blue organic light-emitting diode (OLED) of 3,6-DtBuCz-AD exhibited a maximum external quantum efficiency (EQEmax) of 17.88% with CIE coordinates of (0.15, 0.08), which is among the best performances ever reported for deep blue TADF-OLEDs. The sky-blue OLED of 3,6-DMAC-AD realized an EQEmax of 23.16%. And with the incorporation of CF3, the sky blue device of 3,6-DMAC-AD-CF3 exhibited extremely low efficiency loss of only 5.1% at the high brightness of 1,000 cd/m2. 相似文献
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