The new analogues of ß-trans-bergamotene from endophytic fungus Nigrospora sp. E121 with yam culture medium.

Two new bicyclic sesquiterpenes,Δ9-2, 5, 11-trihydroxyl-ß-cis-bergamotene (3) and Nigrohydroin A (4), together with ten known compounds (1, 2 and 5-12) were obtained from endophytic fungus Nigrospora sp. E121. The structures were elucidated on the basis of their 1D and 2D NMR spectra and mass spectrometric data. The possible biosynthetic pathway of compounds 1, 2, 3 and 4 in Nigrospora sp. E121were reported according to literature. The phytotoxic assay results indicated that the acetyl fragment in α-acetylorcinol may contribute to the phytotoxic activity of this compound.

Mechanism of Shuang-Huang-Lian Oral Liquid for Treatment of Mycoplasmal Pneumonia in Children on Network Pharmacology.

BACKGROUND AND OBJECTIVE: Mycoplasmal pneumonia (MP) can lead to inflammation, multiple system immune damage, and mixed infection in children. The pathogenesis is still unclear. Shuang-Huang-Lian (SHL) oral liquid can treat acute upper respiratory tract infection, acute bronchitis and light pneumonia. However, our current understanding of the molecular mechanisms supporting its clinical application still lags behind due to the lack of researches. It is difficult to understand the overall sensitization mechanism of SHL oral liquid. The purpose is to explain the mechanism of action of drugs in this study, which is useful to ensure the safety of medication for children. METHODS: The therapeutic mechanism of SHL oral liquid was investigated by a system pharmacology approach integrating drug-likeness evaluation, oral bioavailability prediction, ADMET, protein-protein interaction worknet, Gene Ontology enrichment analysis, Kyoto Encyclopedia of Genes and Genomes database pathway performance, C-T-P network construction and molecular docking. RESULTS: A total of 18 active ingredients contained in SHL oral liquid and 53 major proteins were screened out as effective players in the treatment of M. pneumoniae disease through some related pathways and molecular docking. The majority of targets, hubs and pathways were highly related to anti-mycoplasma therapy, immunity and inflammation process. CONCLUSION: This study shows that the anti-bacterial effect of SHL oral liquid has multicomponent, multi-target and multi-pathway phenomena. The proposed approach may provide a feasible tool to clarify the mechanism of traditional Chinese medicines and further develop their therapeutic potentials.

Phytotoxic, antibacterial, and antioxidant activities of mycotoxins and other metabolites from Trichoderma sp.

A new natural mycotoxin was isolated from the fermentation broth of Trichoderma sp. Jing-8 and the structure was determined as alternariol 1'-hydroxy-9-methyl ether (1), together with twelve known compounds. The structures were elucidated on the basis of their 1D, 2D NMR spectra and mass spectrometric data. Compounds 1, 8 and 9 indicated inhibitions against germination of the seeds of cabbage with MICs < 3 µg/mL. The compound 1 showed the antibacterial activity against Bacillus subtilis and Staphylococcus aureus with MICs at 64 µg/mL. Compound 1 and 3 showed significant DPPH radical-scavenging activities with IC50 at 12 µg/mL, respectively. The OH at C-1' in compound 1 decreased the cytotoxicity of these mycotoxins. A primary structure-activity relationship about the alternariol derivatives was discussed. Compounds 2-7 and 8 were the first time to be isolated from the Trichoderma.

Medelamine C, a new omega-hydroxy alkylamine derivative from endophytic Streptomyces sp. YIM 66142.

A new alkylamine derivative and a common fatty acid were isolated from Streptomyces sp. YIM 66142. On the basis of spectral data, including HRMS, NMR and 2D NMR, their structures were determined as medelamine C (1) and isomyristic acid (2). The omega-hydroxyl group in structure 1 is rare in a natural alkylamine. The possible biosynthetic pathway in the genus Streptomyces from isomyristic acid (2) to medelamines is proposed. Compound 1 showed no obvious cytotoxicity against HL-60, SMMC-7721, A-549, MCF-7, SW480 cell lines. The omega-hydroxyl and the acetyl at NH in compound 1 decreased its cytotoxicity in comparison with that of medelamine.

[Identification of Panax notoginseng base on solid three-dimensional fluorescence fingerprint spectra technology].

OBJECTIVE: To establish the solid three-dimensional fluorescence fingerprint spectra for the main root and branch root of Panax notoginseng. METHODS: With the Xuesaitong power as a control, the solid three-dimensional fluorescence technique was employed to establish the fingerprint spectra. RESULTS: The fluorescence peaks of Xuesaitong power were at 230 nm/330 nm,280 nm/660 nm,300 nm/340 nm, 370 nm/590 nm, 440 nm/550 nm, and 490 nm/610 nm. Among of them, the 300 nm/340 nm peak was the strongest. The fluorescence peaks of Panax notoginseng main root power were at 230 nm/340 nm,290 nm/340 nm,370 nm/480 nm,and 430 nm/540 nm. Among of them, the peak at 290 nm/340 nm was the strongest. The branch root of Panax notoginseng was at 280 nm/450 nm,290 nm/350 nm and 350 nm/440 nm,and the peak at 350 nm/440 nm was the strongest. All of them had the peak at 290-300 nm/340-350 nm, this peak was the strongest in Xuesaitong and Panax notoginseng main root power, but 350 nm/440 nm was the strongest in the branch root of Panax notoginseng. Only the peak at 230 nm/330-340 nm was not detected in the branch root of Panax notoginseng. CONCLUSION: The solid three-dimensional fluorescence fingerprints spectra are established. Using peaks at 290-300 nm/340-350 nm and 230 nm/330-340 nm as characteristics of the fluorescence peak can efficiently identify main root and branch root of Panax notoginseng.

Protein-based alignment in 3D-QSAR of FBPase inhibitors.

Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were performed on Frusectose-1, 6-bisphosphatase (FBPase) inhibitors, based on molecular docking obtained by using GOLD and comparative molecular field analysis (CoMFA). Three random splits into training and test sets had been performed and the high leave-one-out (LOO) cross-validated correlation coefficients q(2) of 0.781, 0.725 and 0.801, respectively, revealed that the models are useful tools for the prediction of test sets as well as newly designed structures against FBPase activity. The superimposed CoMFA models on the receptor site of FBPase are guiding the design of potential inhibitory structures directed against FBPase activity.

[Comparative study on trace elements in Elsholtzia bodineri Vaniot. from Honghe by FAAS].

In the present paper, the authors prepared all the samples by the same method, and optimized the work conditions for flame qtomic absorption spectrometry. FAAS was applied to determine the trace elements, such as Pb, Cr, Cd, Cu, Zn, Hg, Se etc, in Elsholtzia bodineri Vaniot. from Mengzi, Shiping, Mile and Jianshui located in Honghe state. The method is simple, rapid and accurate, and allows simultaneous determination of many elements. The recoveries were in the range of 98.7%-116.4%, and RSD was 0.07%-1.69%. The contents of Pb, Cd and Hg were 53.47, 6.03 and 7.68 microg x g(-1), respectively, in the sample from Jianshui, and were higher than those from other areas. The content of Mn was the highest, and was higher in Mengzi than in other areas, and the average content in the four samples was 913.48 microg x g(-1), which was higher than the content in the soil. Fe is the semi-microelement whose average content in Elsholtzia bodineri Vaniot. from Honghe was 688.46 microg x g(-1), the high-to-low content sequence of Fe in terms of location was Mengzi, Mile, Shiping and Jianshui. The average content of Zn was 116.64 microg x g(-1), and the highest one was from Shiping. But we did not obtain the data of Se in the Elsholtzia bodineri Vaniot. from Honghe state by AAS, and did not detect Hg in samples from Shiping and Mile. The content of the detected elements in Mengzi's sample had the sequence as follows; Mn > Fe > Zn > Pb > Cu > Cr > Cd > Hg>Se, while the sequence was Mn > Fe > Zn > Pb > Cu > Hg > Cd > Cr > Se in the sample of Jianshui, Mn > Fe > Z n >Pb > Cu > Cd > Cr > Hg > Se in Shiping, and Fe > Mn > Zn > Pb > Cu > Cd > Cr > Hg > Se in Mile. The results show that the content of the trace elements is high, especially, Mn, Fe and Zn, in Elsholtzia bodineri Vaniot. in Honghe. Therefore, Elsholtzia bodineri Vaniot., which can be used as drug or beverage, is worth exploitation.