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Yang Z.,Jiamusi University | Yang Y.,Forestry Academy of Jilin province | Wu F.,Jiamusi University | Wu F.,Northeast Forestry University | Feng X.,Jiamusi University
Molecular Simulation

Surface glycoproteins of influenza virus [haemagglutinin (HA) and neuraminidase (NA)] are vital target proteins in current rational drug designs. Here, the molecular recognitions between juglone and A/H5N1 influenza virus membrane glycoproteins were studied through flexible docking and molecular dynamic simulations. The results revealed that juglone has the binding specificity to HA (H5) and NA (N1), especially the spatial match of 2-cyclohexene-1,4-dione ring. N1 rather than H5 protein is responsible for the binding, with the interaction energies of-72.48 and-41.91 kcal mol-1, respectively. The residues Arg152, Arg156, Glu276, Glu277 and Arg292 of N1 protein had important roles during the binding process. Compared with other NA inhibitors, juglone is a potential source of anti-influenza ingredients, with better interaction energy and relatively smaller size. In addition, this work also pointed out how to effectively modify the functional groups of juglone. We hope that the results will aid our understanding of recognitions involving influenza surface glycoproteins with the phenolic compounds and warrant the experimental aspects to design novel anti-influenza drugs. © 2013 2013 Taylor & Francis. Source

Yang Y.-C.,Forestry Academy of Jilin province | Li J.,Key Laboratory of Forest Plant Ecology | Fu Y.-J.,Key Laboratory of Forest Plant Ecology | Zu Y.-G.,Key Laboratory of Forest Plant Ecology
Chemistry and Industry of Forest Products

Seasonal variation of corilagin, geraniin as well as total phenolic contents during the growth period, where were obtained from the whole grass, roots, stems and leaves of Geranium sibiricum Linne, were investigated. The antioxidant capacity (FRAP, DPPH, ABTS) were evaluated to confirm the optimum picking part and stage. Results showed that corilagin (CG), geraniin (GE) and total phenolic contents (TPC) increased dramatically in the vegetative growth period (137.5673±1.8907 GAE/g extracts)and decreased gradually during the reproductive growth and withering period (74.7518±1.0101 GAE/g extracts), while the total flavonoid contents (TF) was high in summer and reached the highest during the withering period. The optimum picking part and time were the whole grass and July, respectively, and the total antioxidant capacity (FRAP) was (12.3215±0.1882) mmol/g extracts. Correlation of the data obtained from principal composition analysis (PCA) showed that TPC, CG and GE had high relationship (r>0.753) and they also had high relationship with antioxidant capacity (|r|>0.75). Source

Yang Y.,Forestry Academy of Jilin province | Yang Z.,Jiamusi University | Liu J.,Jilin Agricultural University | Wu F.,Jiamusi University | Yuan X.,Jinan University
Digest Journal of Nanomaterials and Biostructures

Docking and molecular dynamics simulations were performed on the interactions between 35 chemical constituents of Juglans mandshurica Maxim. and the surface glycoproteins of influenza virus (hemagglutinin and neuraminidase), in order to understand the bindings and design dual-targeting drugs. It was found that hyperin, avicularin, juglanin, isoquercetin and α-tetralone-5-G-glucopyranoside have obvious binding specificities to hemagglutinin (H7) and neuraminidase (N9). The interaction energies (Eint) of the top 5 hits with H7 (N9) were -45.04 (-59.97), -41.23 (-64.06), -43.25 (-60.10), -47.70 (-66.29) and -43.11 (-49.34) kcal mol-1, respectively. The residues GlyA124, AlaA125, ThrA126 and TrpA142 of H7, and residues Asp151, Arg152, Arg156 and Trp178 of N9 played the most significant role for the bindings. Furthermore, the binding footprints revealed the key structural variables which should be more guarded in the rational drug designs. Compared with other candidates, isoquercetin is a potential source of anti-influenza ingredient, with better interaction energy and advantages over conventional agents. This work also pointed out how to effectively reinforce the susceptibility of inhibitors to influenza virus. © 2015, Inst Materials Physics. All rights reserved. Source

Chen S.-Y.,Beihua University | Yang H.,Lushuihe Forestry Bureau of Jilin Province | Han J.,Forestry Academy of Jilin province | Zhang D.-W.,Forestry Academy of Jilin province | And 4 more authors.
Beijing Linye Daxue Xuebao/Journal of Beijing Forestry University

We investigated the seed traits of Juglans mandshurica from 14 provenances in Changbai Mountains, northeastern China. Principal component analysis (PCA) and analysis of variance were applied to analyze the variations of seed traits of J. mandshurica from different provenances, in order to reveal the effects of spatial geography and topography on the seed traits. The results showed that there were significant differences among provenances in the yield per plant, weight, length and width of dried fruit. The variation coefficient of yield per plant among provenances reached 36.12%, while the variations in the weight, length and width of dried fruit were relatively smaller, with the variation coefficient ranging from 2.25% to 6.67%. PCA analysis showed that PC1 reflected the fruit yield, dried fruit weight and characteristics of tree morphological, while PC2 expressed the fruit phenotypic traits, such as the length and width of dried fruit and the diameter at breast height. The variation partitioning analysis showed that spatial variables could explain 13%-69% of the variations in the yield per plant, weight, length, width of dried fruit, tree height and diameter at breast height (DBH). Topographic variables could explain 19%-24% of the variations in the yield per plant, width of dried fruit, tree height and DBH. The spatial variables explained 33% and 24% of the variations of PC1 and PC2, respectively, and topographic variables explained 52% and 66% of the variations of PC1 and PC2, respectively. The correlation analysis represented that the yield per plant had significantly negative correlations with slope (P < 0.05) and width of dried fruit significantly positive correlations with elevation (P < 0.05). The cluster analysis showed that group II with the highest yield was the ideal group of fruit, while group III with the lowest yield but the highest DBH was the superior group of wood. Therefore, suitable provenances should be chosen according to the breeding goal in forestry practices. © 2015, Beijing Forestry University. All right reserved. Source

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