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Molecules, Volume 21, Issue 5 (May 2016)

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Cover Story (view full-size image) Carbohydrates form the third alphabet of life, and their oligomers (glycans) are integral [...] Read more.
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Open AccessArticle New Casbane and Cembrane Diterpenoids from an Okinawan Soft Coral, Lobophytum sp.
Molecules 2016, 21(5), 679; https://doi.org/10.3390/molecules21050679
Received: 16 April 2016 / Revised: 18 May 2016 / Accepted: 18 May 2016 / Published: 23 May 2016
Cited by 2 | PDF Full-text (1594 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
A new rare casbane-type diterpenoid 1 and two new cembrane diterpenoids 2, 3 were isolated from an Okinawan soft coral, Lobophytum sp., together with four known cembrane diterpenoids 4–7. Their structures were elucidated by extensive analysis of spectroscopic data (1D and 2D NMR,
[...] Read more.
A new rare casbane-type diterpenoid 1 and two new cembrane diterpenoids 2, 3 were isolated from an Okinawan soft coral, Lobophytum sp., together with four known cembrane diterpenoids 4–7. Their structures were elucidated by extensive analysis of spectroscopic data (1D and 2D NMR, IR, and MS) and a molecular modeling study. The new isolates showed weak anti-bacterial activity, mild cytotoxicity against HCT116 cells, and anti-inflammatory effect in LPS/IFN-γ-stimulated RAW 264.7 macrophage cells. Full article
(This article belongs to the Section Natural Products Chemistry)
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Open AccessArticle Synthesis and p38 Inhibitory Activity of Some Novel Substituted N,N′-Diarylurea Derivatives
Molecules 2016, 21(5), 677; https://doi.org/10.3390/molecules21050677
Received: 11 April 2016 / Revised: 22 April 2016 / Accepted: 12 May 2016 / Published: 23 May 2016
Cited by 4 | PDF Full-text (1858 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
We have identified a novel series of substituted N,N′-diarylurea p38α inhibitors. The inhibitory activity of the target compounds against the enzyme p38α, MAPKAPK2 in BHK cells, TNF-α release in LPS-stimulated THP-1 cells and p38α binding experiments were
[...] Read more.
We have identified a novel series of substituted N,N′-diarylurea p38α inhibitors. The inhibitory activity of the target compounds against the enzyme p38α, MAPKAPK2 in BHK cells, TNF-α release in LPS-stimulated THP-1 cells and p38α binding experiments were tested. Among these compounds, 25a inhibited the p38α enzyme with an IC50 value of 0.47 nM and a KD value of 1.54 × 10−8 and appears to be the most promising one in the series. Full article
(This article belongs to the Special Issue Kinase Inhibitor Chemistry)
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Open AccessArticle Structure Identification and Anti-Cancer Pharmacological Prediction of Triterpenes from Ganoderma lucidum
Molecules 2016, 21(5), 678; https://doi.org/10.3390/molecules21050678
Received: 10 April 2016 / Revised: 16 May 2016 / Accepted: 19 May 2016 / Published: 21 May 2016
Cited by 6 | PDF Full-text (3450 KB) | HTML Full-text | XML Full-text
Abstract
Ganoderma triterpenes (GTs) are the major secondary metabolites of Ganoderma lucidum, which is a popularly used traditional Chinese medicine for complementary cancer therapy. In the present study, systematic isolation, and in silico pharmacological prediction are implemented to discover potential anti-cancer active GTs
[...] Read more.
Ganoderma triterpenes (GTs) are the major secondary metabolites of Ganoderma lucidum, which is a popularly used traditional Chinese medicine for complementary cancer therapy. In the present study, systematic isolation, and in silico pharmacological prediction are implemented to discover potential anti-cancer active GTs from G. lucidum. Nineteen GTs, three steroids, one cerebroside, and one thymidine were isolated from G. lucidum. Six GTs were first isolated from the fruiting bodies of G. lucidum, including 3β,7β,15β-trihydroxy-11,23-dioxo-lanost-8,16-dien-26-oic acid methyl ester (1), 3β,7β,15β-trihydroxy-11,23-dioxo-lanost-8,16-dien-26-oic acid (2), 3β,7β,15α,28-tetrahydroxy-11,23-dioxo-lanost-8,16-dien-26-oic acid (3), ganotropic acid (4), 26-nor-11,23-dioxo-5α-lanost-8-en-3β,7β,15α,25-tetrol (5) and (3β,7α)-dihydroxy-lanosta-8,24-dien- 11-one (6). (4E,8E)-N-d-2′-hydroxypalmitoyl-l-O-β-d-glucopyranosyl-9-methyl-4,8-spingodienine (7), and stigmasta-7,22-dien-3β,5α,6α-triol (8) were first reported from the genus Ganodema. By using reverse pharmacophoric profiling of the six GTs, thirty potential anti-cancer therapeutic targets were identified and utilized to construct their ingredient-target interaction network. Then nineteen high frequency targets of GTs were selected from thirty potential targets to construct a protein interaction network (PIN). In order to cluster the pharmacological activity of GTs, twelve function modules were identified by molecular complex detection (MCODE) and gene ontology (GO) enrichment analysis. The results indicated that anti-cancer effect of GTs might be related to histone acetylation and interphase of mitotic cell cycle by regulating general control non-derepressible 5 (GCN5) and cyclin-dependent kinase-2 (CDK2), respectively. This research mode of extraction, isolation, pharmacological prediction, and PIN analysis might be beneficial to rapidly predict and discover pharmacological activities of novel compounds. Full article
(This article belongs to the Section Natural Products Chemistry)
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Open AccessArticle Synthesis and in Vitro and in Vivo Anticoagulant and Antiplatelet Activities of Amidino- and Non-Amidinobenzamides
Molecules 2016, 21(5), 676; https://doi.org/10.3390/molecules21050676
Received: 1 March 2016 / Revised: 3 May 2016 / Accepted: 9 May 2016 / Published: 21 May 2016
Cited by 2 | PDF Full-text (1130 KB) | HTML Full-text | XML Full-text
Abstract
Three amidino- and ten non-amidinobenzamides were synthesized as 3-aminobenzoic acid scaffold-based anticoagulant and antiplatelet compounds. The anticoagulant activities of thirteen synthesized compounds 113, and 2b and 3b as prodrugs were preliminary evaluated by screening the prolongation of activated partial thromboplastin
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Three amidino- and ten non-amidinobenzamides were synthesized as 3-aminobenzoic acid scaffold-based anticoagulant and antiplatelet compounds. The anticoagulant activities of thirteen synthesized compounds 113, and 2b and 3b as prodrugs were preliminary evaluated by screening the prolongation of activated partial thromboplastin time (aPTT) and prothrombin time (PT) in vitro. From the aPTT results obtained, two amidinobenzamides, N-(3′-amidinophenyl)-3-(thiophen-2′′-ylcarbonylamino) benzamide (1, 33.2 ± 0.7 s) and N-(4′-amidinophenyl)-3-(thiophen-2′′-ylcarbonylamino) benzamide (2, 43.5 ± 0.6 s) were selected to investigate the further anticoagulant and antiplatelet activities. The aPTT results of 1 (33.2 ± 0.7 s) and 2 (43.5 ± 0.6 s) were compared with heparin (62.5 ± 0.8 s) in vitro at 30 μM. We investigated the effect of 1 and 2 on blood anticoagulant activity (ex vivo) and on tail bleeding time (in vivo) on mice. A tail cutting/bleeding time assay revealed that both 1 and 2 prolonged bleeding time in mice at a dose of 24.1 g/mouse and above. Compounds 1 and 2 dose-dependently inhibited thrombin-catalyzed fibrin polymerization and platelet aggregation. In addition, 1 and 2 were evaluated on the inhibitory activities of thrombin and FXa as well as the generation of thrombin and FXa in human umbilical vein endothelial cells (HUVECs). Collectively, 1 and 2 possess some antiplatelet and anticoagulant activities and offer a basis for development of a novel antithrombotic product. Full article
(This article belongs to the Section Bioorganic Chemistry)
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Open AccessArticle Astragalin, a Flavonoid from Morus alba (Mulberry) Increases Endogenous Estrogen and Progesterone by Inhibiting Ovarian Granulosa Cell Apoptosis in an Aged Rat Model of Menopause
Molecules 2016, 21(5), 675; https://doi.org/10.3390/molecules21050675
Received: 16 February 2016 / Revised: 5 May 2016 / Accepted: 10 May 2016 / Published: 21 May 2016
Cited by 5 | PDF Full-text (2354 KB) | HTML Full-text | XML Full-text
Abstract
Background: To determine the mechanism by which the flavonoid glycoside astragalin (AST) reduces ovarian failure in an aged rat model of menopause. Methods: The in vivo effect of AST on granulosa cell (GC) apoptosis in aged female rats was determined using
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Background: To determine the mechanism by which the flavonoid glycoside astragalin (AST) reduces ovarian failure in an aged rat model of menopause. Methods: The in vivo effect of AST on granulosa cell (GC) apoptosis in aged female rats was determined using flow cytometry. In vitro, the effects of AST on cultured GCs were investigated using the MTT proliferation assay and western blot assays. Results: Aged rats had significantly higher GC apoptosis as compared with young female rats. Treatment of aged rats with AST (all three doses; p < 0.01) or Progynova (p < 0.01) significantly reduced GC apoptosis as compared with the aged controls. The proportions of total apoptotic GCs was 25.70%, 86.65%, 47.04%, 27.02%, 42.09% and 56.42% in the normal, aged, 17β-estradiol (E2), high dose AST, medium dose AST, and low dose AST-treated groups, respectively. Significant increases of serum E2 and P4 levels, as well as altered levels of serum follicle stimulating hormone (FSH) and luteinizing hormone (LH) levels. In cultured rat GCs, AST stimulated GC proliferation, E2 and progesterone (P4) secretion, reduced apoptosis, reduced the level of the pro-apoptotic protein Bcl-2 (p < 0.01), but had no effect on BAX. Conclusions: AST enhanced ovarian function in aged female rats by increasing E2 and P4 levels, and reducing ovarian GC apoptosis via a mechanism involving Bcl-2. These data demonstrate a new pharmacological activity for AST, as well as a novel mechanism of action, and further suggest that AST may be a new therapeutic agent for the management of menopausal symptoms. Full article
(This article belongs to the Section Natural Products Chemistry)
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Open AccessArticle Synthesis and Characterization of Novel Cu(II), Pd(II) and Pt(II) Complexes with 8-Ethyl-2-hydroxytricyclo(7.3.1.02,7)tridecan-13-one-thiosemicarbazone: Antimicrobial and in Vitro Antiproliferative Activity
Molecules 2016, 21(5), 674; https://doi.org/10.3390/molecules21050674
Received: 21 March 2016 / Revised: 30 April 2016 / Accepted: 16 May 2016 / Published: 21 May 2016
Cited by 15 | PDF Full-text (1471 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
New Cu(II), Pd(II) and Pt(II) complexes, (Cu(L)(H2O)2(OAc)) (1), (Cu(HL)(H2O)2(SO4)) (2), (Cu(L)(H2O)2(NO3)) (3), (Cu(L)(H2O)2(ClO4)) (4
[...] Read more.
New Cu(II), Pd(II) and Pt(II) complexes, (Cu(L)(H2O)2(OAc)) (1), (Cu(HL)(H2O)2(SO4)) (2), (Cu(L)(H2O)2(NO3)) (3), (Cu(L)(H2O)2(ClO4)) (4), (Cu(L)2(H2O)2) (5), (Pd(L)(OAc))H2O (6), and (Pt(L)2) (7) were synthesized from 8-ethyl-2-hydroxytricyclo(7.3.1.02,7)tridecan-13-one thiosemicarbazone (HL). The ligand and its metal complexes were characterized by IR, 1H-NMR, 13C-NMR, UV-Vis, FAB, EPR, mass spectroscopy, elemental and thermal analysis, magnetic susceptibility measurements and molar electric conductivity. The free ligand and the metal complexes have been tested for their antimicrobial activity against E. coli, S. enteritidis, S. aureus, E. faecalis, C. albicans and cytotoxicity against the NCI-H1573 lung adenocarcinoma, SKBR-3 human breast, MCF-7 human breast, A375 human melanoma and HL-60 human promyelocytic leukemia cell lines. Copper complex 2 exhibited the best antiproliferative activities against MCF-7 human breast cancer cells. A significant inhibition of malignant HL-60 cell growth was observed for copper complex 2, palladium complex 6 and platinum complex 7, with IC50 values of 1.6 µM, 6.5 µM and 6.4 µM, respectively. Full article
(This article belongs to the Special Issue ECSOC-19)
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Open AccessCorrection Correction: Xiang, S., et al. Schisandrin B Induces Apoptosis and Cell Cycle Arrest of Gallbladder Cancer Cells. Molecules 2014, 19, 13235–13250
Molecules 2016, 21(5), 673; https://doi.org/10.3390/molecules21050673
Received: 16 May 2016 / Accepted: 17 May 2016 / Published: 20 May 2016
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Abstract
We would like to change the Affiliation addresses on Page 13235 of paper [1], [...] Full article
(This article belongs to the Section Natural Products Chemistry)
Open AccessArticle Positively Charged Nanostructured Lipid Carriers and Their Effect on the Dissolution of Poorly Soluble Drugs
Molecules 2016, 21(5), 672; https://doi.org/10.3390/molecules21050672
Received: 6 March 2016 / Revised: 11 May 2016 / Accepted: 17 May 2016 / Published: 20 May 2016
Cited by 5 | PDF Full-text (2328 KB) | HTML Full-text | XML Full-text
Abstract
The objective of this study is to develop suitable formulations to improve the dissolution rate of poorly water soluble drugs. We selected lipid-based formulation as a drug carrier and modified the surface using positively charged chitosan derivative (HTCC) to increase its water solubility
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The objective of this study is to develop suitable formulations to improve the dissolution rate of poorly water soluble drugs. We selected lipid-based formulation as a drug carrier and modified the surface using positively charged chitosan derivative (HTCC) to increase its water solubility and bioavailability. Chitosan and HTCC-coated lipid particles had higher zeta-potential values than uncoated one over the whole pH ranges and improved encapsulation efficiency. In vitro drug release showed that all NLC formulations showed higher in vitro release efficiency than drug particle at pH 7.4. Furthermore, NLC formulation prepared with chitosan or HTCC represented good sustained release property. The results indicate that chitosan and HTCC can be excellent formulating excipients of lipid-based delivery carrier for improving poorly water soluble drug delivery. Full article
(This article belongs to the collection Poorly Soluble Drugs)
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Open AccessArticle Thermal Conductivity of Epoxy Resin Composites Filled with Combustion Synthesized h-BN Particles
Molecules 2016, 21(5), 670; https://doi.org/10.3390/molecules21050670
Received: 28 March 2016 / Revised: 29 April 2016 / Accepted: 16 May 2016 / Published: 20 May 2016
Cited by 13 | PDF Full-text (2353 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
The thermal conductivity of epoxy resin composites filled with combustion-synthesized hexagonal boron nitride (h-BN) particles was investigated. The mixing of the composite constituents was carried out by either a dry method (involving no use of solvent) for low filler loadings or a solvent
[...] Read more.
The thermal conductivity of epoxy resin composites filled with combustion-synthesized hexagonal boron nitride (h-BN) particles was investigated. The mixing of the composite constituents was carried out by either a dry method (involving no use of solvent) for low filler loadings or a solvent method (using acetone as solvent) for higher filler loadings. It was found that surface treatment of the h-BN particles using the silane 3-glycidoxypropyltrimethoxysilane (GPTMS) increases the thermal conductivity of the resultant composites in a lesser amount compared to the values reported by other studies. This was explained by the fact that the combustion synthesized h-BN particles contain less –OH or active sites on the surface, thus adsorbing less amounts of GPTMS. However, the thermal conductivity of the composites filled with the combustion synthesized h-BN was found to be comparable to that with commercially available h-BN reported in other studies. The thermal conductivity of the composites was found to be higher when larger h-BN particles were used. The thermal conductivity was also found to increase with increasing filler content to a maximum and then begin to decrease with further increases in this content. In addition to the effect of higher porosity at higher filler contents, more horizontally oriented h-BN particles formed at higher filler loadings (perhaps due to pressing during formation of the composites) were suggested to be a factor causing this decrease of the thermal conductivity. The measured thermal conductivities were compared to theoretical predictions based on the Nielsen and Lewis theory. The theoretical predictions were found to be lower than the experimental values at low filler contents (< 60 vol %) and became increasing higher than the experimental values at high filler contents (> 60 vol %). Full article
(This article belongs to the Special Issue Boron Nitride: Synthesis and Application)
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Open AccessArticle Anti-Inflammatory Oleanolic Triterpenes from Chinese Acorns
Molecules 2016, 21(5), 669; https://doi.org/10.3390/molecules21050669
Received: 2 March 2016 / Revised: 17 May 2016 / Accepted: 17 May 2016 / Published: 20 May 2016
Cited by 2 | PDF Full-text (941 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Acorns play an important role in human history and are a source of food and recipes for many cultures around the world. In this study, eleven oleanolic triterpenes, one of which was novel, were isolated from Chinese acorns (Quercus serrata var. brevipetiolata).
[...] Read more.
Acorns play an important role in human history and are a source of food and recipes for many cultures around the world. In this study, eleven oleanolic triterpenes, one of which was novel, were isolated from Chinese acorns (Quercus serrata var. brevipetiolata). The chemical structure of the novel triterpene, which was identified as 2α,3β,19α-trihydroxy-24-oxo-olean-12-en-28-oic acid (1), was established based on the interpretation of chemical and spectroscopic analyses, including IR, HR-ESI-MS, and NMR experiments (1H, 13C NMR, DEPT, 1H-1H COSY, HSQC, HMBC, and NOESY). All isolated compounds were tested for their inhibitory effects on LPS-induced nitric oxide (NO) production in RAW 264.7 macrophages. Compared with the positive control drug indomethacin (IC50 = 47.4 μM), compounds 1, 3, 6 and 8 exhibited remarkable anti-inflammatory activities with IC50 values of 5.4, 7.8, 4.0 and 8.9 μM, respectively. Besides, compounds 2, 4, 7 and 9 also showed moderate anti-inflammatory activities with IC50 values of 10.1, 13.0, 20.1 and 17.2 μM, respectively. Furthermore, Compound 1 could inhibit TNF-α-induced IL-6 and IL-8 production in MH7A cells. Full article
(This article belongs to the collection Triterpenes and Triterpenoids)
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Open AccessArticle Gold Incorporated Mesoporous Silica Thin Film Model Surface as a Robust SERS and Catalytically Active Substrate
Molecules 2016, 21(5), 667; https://doi.org/10.3390/molecules21050667
Received: 1 February 2016 / Revised: 9 May 2016 / Accepted: 16 May 2016 / Published: 20 May 2016
Cited by 3 | PDF Full-text (3889 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Ultra-small gold nanoparticles incorporated in mesoporous silica thin films with accessible pore channels perpendicular to the substrate are prepared by a modified sol-gel method. The simple and easy spin coating technique is applied here to make homogeneous thin films. The surface characterization using
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Ultra-small gold nanoparticles incorporated in mesoporous silica thin films with accessible pore channels perpendicular to the substrate are prepared by a modified sol-gel method. The simple and easy spin coating technique is applied here to make homogeneous thin films. The surface characterization using FESEM shows crack-free films with a perpendicular pore arrangement. The applicability of these thin films as catalysts as well as a robust SERS active substrate for model catalysis study is tested. Compared to bare silica film our gold incorporated silica, GSM-23F gave an enhancement factor of 103 for RhB with a laser source 633 nm. The reduction reaction of p-nitrophenol with sodium borohydride from our thin films shows a decrease in peak intensity corresponding to –NO2 group as time proceeds, confirming the catalytic activity. Such model surfaces can potentially bridge the material gap between a real catalytic system and surface science studies. Full article
(This article belongs to the Special Issue Coinage Metal (Copper, Silver, and Gold) Catalysis)
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Open AccessReview Flavin-Dependent Thymidylate Synthase as a New Antibiotic Target
Molecules 2016, 21(5), 654; https://doi.org/10.3390/molecules21050654
Received: 6 April 2016 / Revised: 9 May 2016 / Accepted: 13 May 2016 / Published: 20 May 2016
Cited by 4 | PDF Full-text (2246 KB) | HTML Full-text | XML Full-text
Abstract
In humans de novo synthesis of 2′-deoxythymidine-5′-monophosphate (dTMP), an essential building block of DNA, utilizes an enzymatic pathway requiring thymidylate synthase (TSase) and dihydrofolate reductase (DHFR). The enzyme flavin-dependent thymidylate synthase (FDTS) represents an alternative enzymatic pathway to synthesize dTMP, which is not
[...] Read more.
In humans de novo synthesis of 2′-deoxythymidine-5′-monophosphate (dTMP), an essential building block of DNA, utilizes an enzymatic pathway requiring thymidylate synthase (TSase) and dihydrofolate reductase (DHFR). The enzyme flavin-dependent thymidylate synthase (FDTS) represents an alternative enzymatic pathway to synthesize dTMP, which is not present in human cells. A number of pathogenic bacteria, however, depend on this enzyme in lieu of or in conjunction with the analogous human pathway. Thus, inhibitors of this enzyme may serve as antibiotics. Here, we review the similarities and differences of FDTS vs. TSase including aspects of their structure and chemical mechanism. In addition, we review current progress in the search for inhibitors of flavin dependent thymidylate synthase as potential novel therapeutics. Full article
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Open AccessArticle BiOBr/BiOI Photocatalyst Based on Fly Ash Cenospheres with Improved Photocatalytic Performance
Molecules 2016, 21(5), 666; https://doi.org/10.3390/molecules21050666
Received: 27 March 2016 / Revised: 8 May 2016 / Accepted: 16 May 2016 / Published: 19 May 2016
Cited by 4 | PDF Full-text (2327 KB) | HTML Full-text | XML Full-text
Abstract
A series of BiOBr/BiOI photocatalysts supported on fly-ash cenospheres (FACs) were successfully prepared via a facile one-pot alcoholysis method. The as-prepared samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectrometer (XPS) and UV-visible diffuse reflectance spectroscopy (DRS). The
[...] Read more.
A series of BiOBr/BiOI photocatalysts supported on fly-ash cenospheres (FACs) were successfully prepared via a facile one-pot alcoholysis method. The as-prepared samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectrometer (XPS) and UV-visible diffuse reflectance spectroscopy (DRS). The results indicate that pH value plays a critical role in BiOBr/BiOI loading. Based on the photodegradation tests under visible light irradiation (blue LED irradiation), the photocatalytic property of BiOBr/BiOI/FACs photocatalysts obtained under alkaline conditions is superior to that prepared under neutral or acidic conditions, and higher than those of BiOB/FACs and BiOI//FACs. The improved photocatalytic performance of BiOBr/BiOI/FACs can be attributed to more BiOBr/BiOI loaded on the surface of FACs and the efficient photogenerated electron-hole separation. Full article
(This article belongs to the Section Photochemistry)
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Open AccessArticle Novel Cage-Like Hexanuclear Nickel(II) Silsesquioxane. Synthesis, Structure, and Catalytic Activity in Oxidations with Peroxides
Molecules 2016, 21(5), 665; https://doi.org/10.3390/molecules21050665
Received: 12 April 2016 / Revised: 28 April 2016 / Accepted: 13 May 2016 / Published: 19 May 2016
Cited by 14 | PDF Full-text (2027 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
New hexanuclear nickel(II) silsesquioxane [(PhSiO1.5)12(NiO)6(NaCl)] (1) was synthesized as its dioxane-benzonitrile-water complex (PhSiO1,5)12(NiO)6(NaCl)(C4H8O2)13(PhCN)2(H2O)2 and studied by X-ray and
[...] Read more.
New hexanuclear nickel(II) silsesquioxane [(PhSiO1.5)12(NiO)6(NaCl)] (1) was synthesized as its dioxane-benzonitrile-water complex (PhSiO1,5)12(NiO)6(NaCl)(C4H8O2)13(PhCN)2(H2O)2 and studied by X-ray and topological analysis. The compound exhibits cylinder-like type of molecular architecture and represents very rare case of polyhedral complexation of metallasilsesquioxane with benzonitrile. Complex 1 exhibited catalytic activity in activation of such small molecules as light alkanes and alcohols. Namely, oxidation of alcohols with tert-butylhydroperoxide and alkanes with meta-chloroperoxybenzoic acid. The oxidation of methylcyclohexane gave rise to the isomeric ketones and unusual distribution of alcohol isomers. Full article
(This article belongs to the Special Issue Metal Mediated Activation of Small Molecules)
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Open AccessCommunication Comprehensive Qualitative Ingredient Profiling of Chinese Herbal Formula Wu-Zhu-Yu Decoction via a Mass Defect and Fragment Filtering Approach Using High Resolution Mass Spectrometry
Molecules 2016, 21(5), 664; https://doi.org/10.3390/molecules21050664
Received: 12 April 2016 / Revised: 10 May 2016 / Accepted: 16 May 2016 / Published: 19 May 2016
Cited by 5 | PDF Full-text (2066 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
The Wu-Zhu-Yu decoction is a traditional Chinese medicine formula for the treatment of headache. To reveal its material basis, a rapid and reliable liquid chromatography-high resolution mass spectrometry method was established for comprehensive profiling of the chemical ingredients in the Wu-Zhu-Yu decoction. The
[...] Read more.
The Wu-Zhu-Yu decoction is a traditional Chinese medicine formula for the treatment of headache. To reveal its material basis, a rapid and reliable liquid chromatography-high resolution mass spectrometry method was established for comprehensive profiling of the chemical ingredients in the Wu-Zhu-Yu decoction. The method was used on a quadrupole time-of-flight mass spectrometer along with an advanced data processing procedure consisting of mass accuracy screening, mass defect filtering and fragment filtering. After eliminating interference with a filtering approach, the MS data profiling was made more distinct and accurate. With the optimized conditions of only 35 min LC separation and single sample injection of each positive or negative ion mode, a total of 168 compounds were characterized, including 23 evodiamine and its analogous alkaloids, 12 limonoids, 17 gingerols, 38 ginsenosides, 15 flavonoids, 16 organic acids, 14 alkaloids, 5 saponins, 3 2,2-dimethylchromenes and 25 other compounds. The fragmentation patterns of representative compounds were illustrated as well. Integrative qualitative analysis of the Wu-Zhu-Yu decoction by high resolution mass spectrometry was accomplished and reported for the first time. The study demonstrated that the established method was a powerful and reliable strategy for comprehensive detection and would be widely applicable for identification of complicated components from herbal prescriptions, and may provide a basis for chemical analysis of other complex mixtures. Full article
(This article belongs to the Section Natural Products Chemistry)
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