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1.
Dibenzyl trisulfide (DTS) is a natural compound with potential cancer-preventive properties occurring in Petiveria alliacea L., an ethnomedicinal plant native to the Americas. Previous studies revealed its inhibitory activity toward cytochrome P450 (CYP)1 enzymes, key in the activation of environmental pollutants. Accordingly, the aim of this study was to design novel DTS analogues, aimed at improving not only inhibitory activity, but also specificity toward CYP1A1. This was achieved by targeting interactions with CYP1A1 residues of identified importance. Three-dimensional structures for the novel analogues were subjected to molecular docking with several CYP isoforms, before being ranked in terms of binding affinity to CYP1A1. With three hydrogen bond donors, two hydrogen bond acceptors, a molecular mass of 361 Da, and a log P of 3.72, the most promising DTS analogue obeys Lipinski's rule of five. Following synthesis and in vitro validation of its CYP1A1-inhibitory properties, this compound may be useful in future cancer-preventive approaches.  相似文献   
2.
The context of molecular structronics (from “molecular structure” and “electronics”) is that of molecular-level electrochemical storage of energy of sustainable origin (wind, solar). Due to its discontinuous availability, storage of this energy is a key issue. The targeted type of storage relies on implementing “electron reservoirs” within the structronic molecules by electrochemically forming dedicated chemical bonds according to non-catalytic processes. Reservoir bonds are therefore integral parts of the molecular backbone of structronic assemblies. When filled, electron reservoirs manifest themselves in the form of elongated covalent bonds that are to be cleaved for electron releasing (discharging) on demand. The scope of this short review is limited to pyridinium electrophores as particularly suited building blocks for the development of structronics.  相似文献   
3.
The present study was carried out to design and synthesize a number of novel aromatic carboxamide derivatives of dehydroabietylamine. The preliminary antifungal assay indicated that most of title compounds displayed moderate to good antifungal activity toward the six fungal strains in vitro. Compounds 3i, 3q, 4b and 4d showed significant antifungal activity against Sclerotinia sclerotiorum, with EC50 values ranging from 0.067 ~ 0.393 mg/L. Compounds 3i, 4b and 4d also showed pronounced mycelial growth inhibition activities against B. cinerea and A. solani. Furthermore, in the in vivo assay, compound 4b exhibited brilliant protective activity against S. sclerotiorum-infected rape leaves. Meanwhile, the in vivo bioassay on tomato plants infected by B. cinerea showed that compound 3i and 4d displayed excellent protective activity at 200 mg/L, which were near to boscalid. Primary mechanistic study revealed that 4b could inhibit sclerotia formation as well as reduce the exopolysaccharide level. SEM and TEM analysis indicated that 4b possessed a strong ability to destroy the surface morphology of mycelia, cell structure and seriously interfere with the growth of the fungal pathogen. In addition, 4b exhibited good inhibitory activity (IC50 = 23.3 ± 1.6 μM) toward succinate dehydrogenase (SDH). Molecular modeling study confirmed the binding modes between compound 4b and SDH. The above antifungal results and fungicidal mechanism study revealed that this class of dehydroabietylamine derivatives could be potential SDH inhibitors and lead compounds for novel fungicides development.  相似文献   
4.
针对绿色供应商选择过程中,评价指标数量明显超过可供选择的供应商数量且指标之间存在优序关系等特点,提出了基于中智犹豫模糊语言优先QUALIFLEX方法的绿色供应商选择方法.首先,利用中智犹豫模糊语言表征评价信息和评价权重;其次,构造优先矩阵对指标权重做精确化处理,考虑到决策者对指标的要求和指标之间的优序关系,对指标权重进行修订;然后,提出改进的中智犹豫模糊语言余弦距离测度,在此基础上借助QUALIFLEX方法确定备选供应商的最终排序;最后,利用化学制药企业选择原料供应商的案例验证了所提方法的有效性.  相似文献   
5.
This paper introduces a bi-virus model with time-varying susceptibility. The model describes the case that there coexist two viruses and the time-varying susceptibility due to repeated infections. For different parameters, we investigate the stability of various equilibriums. Under appropriate conditions the two viruses show competitive relationship, that is, one virus will eventually become a pandemic, and the other virus will eventually disappear. For this case, we further study the dynamical behavior of virus transmission. The model shows some new phenomena, that is, the outbreak of the virus will be delayed appropriately, giving people an illusion. Finally, we present a numerical example to illustrate the effectiveness of the theoretical results.  相似文献   
6.
In this study, a fingerprint-activity relationship modeling between chemical fingerprints and antirheumatic activity was established, and multivariate statistical analysis was used to evaluate the quality of Taxilli Herba (TH) from different hosts. Characteristic fingerprints of 20 batches of TH samples were generated by high-performance liquid chromatography coupled with triple quadrupole-time of flight tandem mass spectrometry (HPLC-Triple TOF-MS/MS), and the similarity analysis was calculated based on thirteen common characteristic peaks by hierarchical clustering analysis (HCA). Subsequently, nine efficacy markers were discovered by combining fingerprints and antirheumatic activity through grey correlation analysis (GCA) and bivariate correlation analysis (BCA). Meanwhile, the content of 5 constituents in 9 markers was determined by high-performance liquid chromatography coupled with triple quadrupole-linear ion trap tandem mass spectrometry (HPLC-QTRAP-MS/MS). The comprehensive quality of TH was assessed using multivariate statistical analysis, including principal components analysis (PCA) and technique for order preference by similarity to ideal solution (TOPSIS). The results showed that a high dose of TH extract could markedly ameliorate arthritis damage compared to other doses, with flavonoids playing an important role in the antirheumatic activity. The comprehensive quality of samples from Morus alba L. (SS) was superior to those from Liquidambar formosana Hance (FXS). The present study will demonstrate the markers associated with efficacy, and provide an applicable strategy for more comprehensive quality control and evaluation of TH.  相似文献   
7.
Laportea bulbifera, named Hong He Ma in Chinese, is a Chinese herbal medicine commonly used by the Miao nationality of China. In this study, 43 batches of L. bulbifera were collected from different origins in China. Ethanol, ethyl acetate and petroleum ether were used to prepare different extracts of the plant. UHPLC technique was used to establish the fingerprints, whereas DPPH assay and RAW264.7 inflammatory cell models were used to evaluate the antioxidant and anti-inflammatory activities, respectively. Moreover, the spectrum–effect relationship between relative peak area of common peaks and efficacy value was set up by multivariate statistical analysis. Furthermore, 10 batches were selected randomly for validation of those models. The results showed that ethyl acetate and petroleum ether extracts possess excellent antioxidant and anti-inflammatory activities, respectively. Peaks A6 and A7 demonstrated the greatest antioxidant activity, while peak A17 showed the strongest anti-inflammatory activity. After a verified experiment, the result was obtained and illustrated that the spectrum–effect relationship which we established could reliably infer antioxidant and anti-inflammatory compounds of the Chinese herbal medicine.  相似文献   
8.
惠康龙  傅继澎  高湉  唐明学 《应用化学》2020,37(12):1384-1402
低成本、长寿命、高安全性、高性能且易于大规模生产的锂/钠离子电池已被证实为重要的二次储能设备。 电极材料对锂/钠电池性能与循环寿命影响极大,金属硫化物由于具有高比容量和低电势而极具潜力成为锂/钠离子电池负极材料。 在电化学循环过程中,由于金属硫化物容易产生穿梭效应和体积变化,从而电极材料结构被破坏,进一步导致电池容量衰退、稳定性降低。 本文总结了多种金属硫化物的微观结构调控策略,从三维空间构建到与其它材料的复合,增强了电极的导电性和减缓体积变化带来的负面影响,进而获得性能优异的金属硫化物负极材料。 通过对金属硫化物的结构与性能的讨论,对其研究前景进行了积极的展望。  相似文献   
9.
GPR40 受体苯丙酸类激动剂三维定量构效关系研究   总被引:1,自引:0,他引:1  
苯丙酸类化合物是G蛋白偶联受体40(GPR40)潜在的生物活性药物。本文基于比较分子力场分析法(Co MFA)和比较分子相似性指数分析法(CoMSIA),分别建立了40个已知活性的GPR40受体苯丙酸类激动剂的三维定量构效关系(3D-QSAR)模型,研究该类激动剂与生物活性之间的关系。CoMFA和CoMSIA模型的交叉验证系数(q~2)分别为0. 527和0. 500,拟合验证系数(r~2)分别为0. 901和0. 860,两个3D-QSAR模型预测值与实验值基本一致,表明模型具有良好的可信度和预测能力。根据两个3D-QSAR模型提供的立体场、静电场、疏水场、氢键供体场和氢键受体场所提供的信息提出优化该类抑制剂结构的药物设计思路,为指导设计更高活性的GPR40激动剂以及GRR40新分子激动活性的预测提供理论依据。  相似文献   
10.
Recently, molecule-based luminescent materials have been drawing extensive attention due to their desirable properties and promising applications in the fields of sensors, lighting display, and cell imaging. Crystalline polymorph is an intriguing phenomenon that the presence of multiple packing and aggregate architectures of the same molecular system. The studies on polymorphs for molecule-based fluorophores provide the opportunities to adjust the mode of molecular packing and photophysical properties, which will help to illustrate the structure-property relationship. In this review, we focus on the recent progress in various feasible methods of molecule-based crystalline polymorphism growth and their adjustable photofunctional properties, which will open up possibilities of variant optical applications. Firstly, several effective ways to prepare and screen polymorphs are sorted out. And then, we discuss the discrepant properties and multifunctional applications (such as sensors, laser, and OFET, etc.). Finally, the development trends and future prospects of these polymorphs are also briefly introduced.  相似文献   
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