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71.
72.
Development of models for prediction of the antioxidant activity of derivatives of natural compounds
Antioxidants are important for maintaining the appropriate balance between oxidizing and reducing species in the body and thus preventing oxidative stress. Many natural compounds are being screened for their possible antioxidant activity. It was found that a mushroom pigment Norbadione A, which is a pulvinic acid derivative, shows an antioxidant activity; the same was found for other pulvinic acid derivatives and structurally related coumarines. Based on the results of in vitro studies performed on these compounds as a part of this study quantitative structure–activity relationship (QSAR) predictive models were constructed using multiple linear regression, counter-propagation artificial neural networks and support vector regression (SVR). The models have been developed in accordance with current QSAR guidelines, including the assessment of the models applicability domains. A new approach for the graphical evaluation of the applicability domain for SVR models is suggested. The developed models show sufficient predictive abilities for the screening of virtual libraries for new potential antioxidants. 相似文献
73.
Rafał Ślusarz Justyna Samaszko-Fiertek Barbara Dmochowska Janusz Madaj 《Journal of carbohydrate chemistry》2017,36(1):45-58
Computational investigations were performed to examine the effects of the addition of 2-acetamido-2-deoxy-β-D-galactopyranosylamine or 1-amino-1-deoxy-D-glucitol connected to the C-terminus of vancomycin with different linkers. The purpose of this modification was to find more effective vancomycin derivatives by providing alternative interactions between vancomycin moiety and the peptidoglycan precursor. Each prepared vancomycin–peptidoglycan complex was optimized and submitted to the molecular dynamics study and analysis. The analysis of overall root mean square deviation, changes in position and interactions involving modified part of vancomycin as well as cluster analysis were carried out. One of the proposed vancomycin analogues seems to be efficient vancomycin substitute. 相似文献
74.
We investigate algorithms to find the first vertex in large trees generated by either the uniform attachment or preferential attachment model. We require the algorithm to output a set of K vertices, such that, with probability at least , the first vertex is in this set. We show that for any ε, there exist such algorithms with K independent of the size of the input tree. Moreover, we provide almost tight bounds for the best value of K as a function of ε. In the uniform attachment case we show that the optimal K is subpolynomial in , and that it has to be at least superpolylogarithmic. On the other hand, the preferential attachment case is exponentially harder, as we prove that the best K is polynomial in . We conclude the paper with several open problems. © 2016 Wiley Periodicals, Inc. Random Struct. Alg., 50, 158–172, 2017 相似文献
75.
It is shown that the matrix sequence generated by Euler's method starting from the identity matrix converges to the principal pth root of a square matrix, if all the eigenvalues of the matrix are in a region including the one for Newton's method given by Guo in 2010. The convergence is cubic if the matrix is invertible. A modification version of Euler's method using the Schur decomposition is developed. Numerical experiments show that the modified algorithm has the overall good numerical behavior. 相似文献
76.
《Journal of separation science》2017,40(17):3440-3452
As a traditional medicinal plant, Juglans mandshurica has been used for the treatment of cancer. Different organs of this plant showed anti‐tumor activity in clinic and laboratory. Comparative identification of constituents in different plant organs is essential for investigation of the relationship between chemical constituents and pharmacological activities. For this aim, the roots, branches, and leaves of J. mandshurica were extracted with 50% v/v methanol and then subjected to ultra‐high performance liquid chromatography with quadrupole time‐of‐flight mass spectrometry analysis conducted under low and high energy. As a result, we have to date identified 111 compounds consisting of 56 tannins, 29 flavonoids, 13 organic acids, 8 naphthalene derivatives, and 5 anthracenes. Five compounds, namely, diquercetin trihydroxy‐truxinoyl‐glucoside, two quercetin kaempferol dihydroxy‐truxinoyl‐glucosides, syringoyl‐tri‐galloyl‐O‐glucose, and dihydroxy‐naphthalene syringoyl‐glucoside, were tentatively identified as new compounds. Of the compounds identified, 76 were found in the root extract, 67 in the branch extract, and 37 in the leaf extract. Only six compounds including four organic acids and two tannins were found in all three extracts. We developed a rapid and sensitive ultra high performance liquid chromatography with quadrupole time‐of‐flight mass spectrometry approach to identify multiple constituents of complex extracts without separation and ion selection. The results presented provide useful information on further research of the bioactive compounds of J. mandshurica . 相似文献
77.
本文报告了对常用高强材料30CrMnSiA的双边V型缺口疲劳门槛值进行的实验测量。通过测试结果分析,证实了对不同缺口半径的试样(△K1/√P)th基本一致的结论。 相似文献
78.
讨论正项级数的根值判别法.若将判别极限lim↓n→∞ n√an更改为lim↓n→∞或lim↓n→∞^n√am^n+i,则相应结果在一定条件下将比原判别方法更为精细,且应用范围也有所推广. 相似文献
79.
《Composite Interfaces》2013,20(8):749-770
The large wind turbines blades with multi-ton composite structures are mostly connected to the peach-bearings flanges using T-bolt joints which induce shear and bearing stress fields around the cross bolts. The significant differences between the modulus of elasticity of metallic bolts and composite surrounding materials cause stress concentration around interfaced zones and, also, limit the load capacity of the joints. In the present research, a pseudo functionally graded material (PFGM) as an interlayer is used around the cross bolts to examine the reduction of the stress concentration. Some radial variation of the mechanical properties would be considered for this interlayer. The finite element method is used to analyze the structures. Loadings are applied to the center of the cross bolts analogous to the real cases. Both the static and dynamic loadings are studied. For the finite element of the functionally graded material interlayer, a multilayer alternative material with constant properties in each layer is used. The results show that using an isotropic single layer with an average modulus of elasticity and specific thickness decreases the stress concentration of the composite part up to 47%. The various property models for the interlayer also show that an appropriated model can decrease the stress concentration up to 55%. Dynamic transient analyses would be implemented over the joint structure and improved considering to the practical cases. Using the PFGM interlayer decreases the constant and variable parts of the stresses up to 55% and also causes significant increasing of the joint fatigue life. 相似文献
80.
Slobodan Lakić 《Applications of Mathematics》1997,42(6):401-410
This paper is motivated by the paper [3], where an iterative method for the computation of a matrix inverse square root was considered. We suggest a generalization of the method in [3]. We give some sufficient conditions for the convergence of this method, and its numerical stabillity property is investigated. Numerical examples showing that sometimes our generalization converges faster than the methods in [3] are presented. 相似文献