The green and effective Baeyer-Villiger oxidation reaction of cyclohexanone for preparing e-caprolactone is of particular importance in the synthesis of new polymer materials. We have discussed here several mechanism ...The green and effective Baeyer-Villiger oxidation reaction of cyclohexanone for preparing e-caprolactone is of particular importance in the synthesis of new polymer materials. We have discussed here several mechanism types of Baeyer-Villiger oxidation of cyclohexanone with H2O2 in different reaction systems. Five main types have been addressed, i. e.: (1) the non-catalyzed reaction type, where the C=O of ketones is activated by H+, which is electrolytically dissociated from H202 and H20, to improve the capability of C=O group for accepting the electron pairs; (2) the thermally activated radical reaction type, where the Criegee intermediate is produced via two steps of radical reaction with -OH attack, with much more hydroxyl radicals being excited in the presence of TS-1 zeolite; (3) the Bronsted acid catalysis reaction type, where both O-O moiety and C=O group could be activated by BriSnsted acid; (4) the solid Lewis acid catalyzed C=O of the substrate activation reaction type through enhancing the donor-acceptor interaction between the antibonding π*c-o orbital of cyclohexanone and HOMO of Sn-containing zeolites; and (5) the solid Lewis acid catalyzed H202 to form Me-OOH oxidative species by converting the highest occupied molecular orbital (HOMO) of Ti-OOH into a singly occupied molecular orbital (SOMO), making the O--O group highly electrophilic to attack the C--O of cyclohexanone during the Baeyer-Villiger oxidation process. In the end, we have also compared the different mechanisms and put forward our opinions on the development direction of catalytic materials aiming at eco-friendly Baeyer-Villiger oxidation of cyclohexanone in the years to come.展开更多
A single adsorption isothermal study was performed over HY and BEA zeolites in order to determine their adsorption capacities for phenol, ortho-nitrophenol and para-nitrophenol. The experiments were realized in batch ...A single adsorption isothermal study was performed over HY and BEA zeolites in order to determine their adsorption capacities for phenol, ortho-nitrophenol and para-nitrophenol. The experiments were realized in batch reactor and the isotherms were modelized by the Fowler-Guggenheim equation. During the adsorption process weak zeolite-sorbate interactions and more significant sorbate-sorbate attractions were identified. The adsorption was not linked to the molecular size of the sorbates and a strong correlation was established between the adsorption compound was the best adsorbed. The removal performances capacities and the dipole moments of the sorbates. The most polar of the zeolites depended on their hydrophobicity.展开更多
Objective: To develop a new bioinformatic tool based on a data-mining approach for extraction of the most infor- mative proteins that could be used to find the potential biomarkers for the detection of cancer. Methods...Objective: To develop a new bioinformatic tool based on a data-mining approach for extraction of the most infor- mative proteins that could be used to find the potential biomarkers for the detection of cancer. Methods: Two independent datasets from serum samples of 253 ovarian cancer and 167 breast cancer patients were used. The samples were examined by surface- enhanced laser desorption/ionization time-of-flight mass spectrometry (SELDI-TOF MS). The datasets were used to extract the informative proteins using a data-mining method in the discrete stationary wavelet transform domain. As a dimensionality re- duction procedure, the hard thresholding method was applied to reduce the number of wavelet coefficients. Also, a distance measure was used to select the most discriminative coefficients. To find the potential biomarkers using the selected wavelet coefficients, we applied the inverse discrete stationary wavelet transform combined with a two-sided t-test. Results: From the ovarian cancer dataset, a set of five proteins were detected as potential biomarkers that could be used to identify the cancer patients from the healthy cases with accuracy, sensitivity, and specificity of 100%. Also, from the breast cancer dataset, a set of eight proteins were found as the potential biomarkers that could separate the healthy cases from the cancer patients with accuracy of 98.26%, sensitivity of 100%, and specificity of 95.6%. Conclusion: The results have shown that the new bioinformatic tool can be used in combination with the high-throughput proteomic data such as SELDI-TOF MS to find the potential biomarkers with high discriminative power.展开更多
To screen out the rapeseed(Brassica napus) combinations that are suitable for the production of both oilseed and vegetable, we carried out a field experiment for 11 new combinations(hybrids) of rapeseed and then perfo...To screen out the rapeseed(Brassica napus) combinations that are suitable for the production of both oilseed and vegetable, we carried out a field experiment for 11 new combinations(hybrids) of rapeseed and then performed grey relation analysis and cluster analysis on 12 traits including the yield and quality of young stem,seed yield, and several agronomic traits after harvesting of young stem. The results showed that A11, A7, and A4 had higher main stalk yield than other combinations.The young stem/leaf ratios of A11, A5, A7, A4, A3, and A1 were in line with the quality requirements for young stem commodity. The soluble sugar content of A2,A8, and A10 was higher than that of CK(Fengyou 737), and the seed yields of A4,A3, A2, A1, A5, and A6 were higher than that of CK. The 11 rapeseed combinations were classified into 3 grades by grey relation analysis and cluster analysis. Two combinations, A4(Y20A×95C4R) and A11(3194A×09-5R), showed the weighted relation degrees higher than 0.95, which were clustered into grade I by cluster analysis. They had good agronomic traits and good performance as both oilseed and vegetable. A8, A5, A3, A7, A2, A10, A6, and A1 were clustered into grade Ⅱ and A9 into grade Ⅲ. In this study, the oilseed and vegetable dual-purpose rapeseed combinations were screened out based on grey relation analysis and cluster analysis,which can provide reference for the breeding of oilseed and vegetable dual-purpose rapeseed combinations.展开更多
Objective Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2),the causative agent for coronavirus disease 2019(COVID-19),is responsible for the recent global pandemic.As there are no effective drugs or vaccine...Objective Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2),the causative agent for coronavirus disease 2019(COVID-19),is responsible for the recent global pandemic.As there are no effective drugs or vaccines available for SARS-CoV-2,we investigated the potential of flavonoids against SARS-CoV-2 main protease 6YNQ.Methods In silico molecular simulation study against SARS-CoV-2 main protease 6YNQ.Results Among the 21 selected flavonoids,rutin demonstrated the highest binding energy(−8.7 kcal/mol)and displayed perfect binding with the catalytic sites.Conclusions Our study demonstrates the inhibitory potential of flavonoids against SARS-CoV-2 main protease 6YNQ.These computational simulation studies support the hypothesis that flavonoids might be helpful for the treatment of COVID-19.展开更多
文摘The green and effective Baeyer-Villiger oxidation reaction of cyclohexanone for preparing e-caprolactone is of particular importance in the synthesis of new polymer materials. We have discussed here several mechanism types of Baeyer-Villiger oxidation of cyclohexanone with H2O2 in different reaction systems. Five main types have been addressed, i. e.: (1) the non-catalyzed reaction type, where the C=O of ketones is activated by H+, which is electrolytically dissociated from H202 and H20, to improve the capability of C=O group for accepting the electron pairs; (2) the thermally activated radical reaction type, where the Criegee intermediate is produced via two steps of radical reaction with -OH attack, with much more hydroxyl radicals being excited in the presence of TS-1 zeolite; (3) the Bronsted acid catalysis reaction type, where both O-O moiety and C=O group could be activated by BriSnsted acid; (4) the solid Lewis acid catalyzed C=O of the substrate activation reaction type through enhancing the donor-acceptor interaction between the antibonding π*c-o orbital of cyclohexanone and HOMO of Sn-containing zeolites; and (5) the solid Lewis acid catalyzed H202 to form Me-OOH oxidative species by converting the highest occupied molecular orbital (HOMO) of Ti-OOH into a singly occupied molecular orbital (SOMO), making the O--O group highly electrophilic to attack the C--O of cyclohexanone during the Baeyer-Villiger oxidation process. In the end, we have also compared the different mechanisms and put forward our opinions on the development direction of catalytic materials aiming at eco-friendly Baeyer-Villiger oxidation of cyclohexanone in the years to come.
文摘A single adsorption isothermal study was performed over HY and BEA zeolites in order to determine their adsorption capacities for phenol, ortho-nitrophenol and para-nitrophenol. The experiments were realized in batch reactor and the isotherms were modelized by the Fowler-Guggenheim equation. During the adsorption process weak zeolite-sorbate interactions and more significant sorbate-sorbate attractions were identified. The adsorption was not linked to the molecular size of the sorbates and a strong correlation was established between the adsorption compound was the best adsorbed. The removal performances capacities and the dipole moments of the sorbates. The most polar of the zeolites depended on their hydrophobicity.
文摘Objective: To develop a new bioinformatic tool based on a data-mining approach for extraction of the most infor- mative proteins that could be used to find the potential biomarkers for the detection of cancer. Methods: Two independent datasets from serum samples of 253 ovarian cancer and 167 breast cancer patients were used. The samples were examined by surface- enhanced laser desorption/ionization time-of-flight mass spectrometry (SELDI-TOF MS). The datasets were used to extract the informative proteins using a data-mining method in the discrete stationary wavelet transform domain. As a dimensionality re- duction procedure, the hard thresholding method was applied to reduce the number of wavelet coefficients. Also, a distance measure was used to select the most discriminative coefficients. To find the potential biomarkers using the selected wavelet coefficients, we applied the inverse discrete stationary wavelet transform combined with a two-sided t-test. Results: From the ovarian cancer dataset, a set of five proteins were detected as potential biomarkers that could be used to identify the cancer patients from the healthy cases with accuracy, sensitivity, and specificity of 100%. Also, from the breast cancer dataset, a set of eight proteins were found as the potential biomarkers that could separate the healthy cases from the cancer patients with accuracy of 98.26%, sensitivity of 100%, and specificity of 95.6%. Conclusion: The results have shown that the new bioinformatic tool can be used in combination with the high-throughput proteomic data such as SELDI-TOF MS to find the potential biomarkers with high discriminative power.
文摘To screen out the rapeseed(Brassica napus) combinations that are suitable for the production of both oilseed and vegetable, we carried out a field experiment for 11 new combinations(hybrids) of rapeseed and then performed grey relation analysis and cluster analysis on 12 traits including the yield and quality of young stem,seed yield, and several agronomic traits after harvesting of young stem. The results showed that A11, A7, and A4 had higher main stalk yield than other combinations.The young stem/leaf ratios of A11, A5, A7, A4, A3, and A1 were in line with the quality requirements for young stem commodity. The soluble sugar content of A2,A8, and A10 was higher than that of CK(Fengyou 737), and the seed yields of A4,A3, A2, A1, A5, and A6 were higher than that of CK. The 11 rapeseed combinations were classified into 3 grades by grey relation analysis and cluster analysis. Two combinations, A4(Y20A×95C4R) and A11(3194A×09-5R), showed the weighted relation degrees higher than 0.95, which were clustered into grade I by cluster analysis. They had good agronomic traits and good performance as both oilseed and vegetable. A8, A5, A3, A7, A2, A10, A6, and A1 were clustered into grade Ⅱ and A9 into grade Ⅲ. In this study, the oilseed and vegetable dual-purpose rapeseed combinations were screened out based on grey relation analysis and cluster analysis,which can provide reference for the breeding of oilseed and vegetable dual-purpose rapeseed combinations.
文摘Objective Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2),the causative agent for coronavirus disease 2019(COVID-19),is responsible for the recent global pandemic.As there are no effective drugs or vaccines available for SARS-CoV-2,we investigated the potential of flavonoids against SARS-CoV-2 main protease 6YNQ.Methods In silico molecular simulation study against SARS-CoV-2 main protease 6YNQ.Results Among the 21 selected flavonoids,rutin demonstrated the highest binding energy(−8.7 kcal/mol)and displayed perfect binding with the catalytic sites.Conclusions Our study demonstrates the inhibitory potential of flavonoids against SARS-CoV-2 main protease 6YNQ.These computational simulation studies support the hypothesis that flavonoids might be helpful for the treatment of COVID-19.