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Molecules, Volume 20, Issue 7 (July 2015), Pages 11632-13495

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Open AccessReview Secondary Metabolites from Rubiaceae Species
Molecules 2015, 20(7), 13422-13495; https://doi.org/10.3390/molecules200713422
Received: 13 June 2015 / Revised: 11 July 2015 / Accepted: 13 July 2015 / Published: 22 July 2015
Cited by 12 | PDF Full-text (1216 KB) | HTML Full-text | XML Full-text
Abstract
This study describes some characteristics of the Rubiaceae family pertaining to the occurrence and distribution of secondary metabolites in the main genera of this family. It reports the review of phytochemical studies addressing all species of Rubiaceae, published between 1990 and 2014. Iridoids,
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This study describes some characteristics of the Rubiaceae family pertaining to the occurrence and distribution of secondary metabolites in the main genera of this family. It reports the review of phytochemical studies addressing all species of Rubiaceae, published between 1990 and 2014. Iridoids, anthraquinones, triterpenes, indole alkaloids as well as other varying alkaloid subclasses, have shown to be the most common. These compounds have been mostly isolated from the genera Uncaria, Psychotria, Hedyotis, Ophiorrhiza and Morinda. The occurrence and distribution of iridoids, alkaloids and anthraquinones point out their chemotaxonomic correlation among tribes and subfamilies. From an evolutionary point of view, Rubioideae is the most ancient subfamily, followed by Ixoroideae and finally Cinchonoideae. The chemical biosynthetic pathway, which is not so specific in Rubioideae, can explain this and large amounts of both iridoids and indole alkaloids are produced. In Ixoroideae, the most active biosysthetic pathway is the one that produces iridoids; while in Cinchonoideae, it produces indole alkaloids together with other alkaloids. The chemical biosynthetic pathway now supports this botanical conclusion. Full article
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Open AccessReview Molecular Docking and Structure-Based Drug Design Strategies
Molecules 2015, 20(7), 13384-13421; https://doi.org/10.3390/molecules200713384
Received: 13 May 2015 / Revised: 14 July 2015 / Accepted: 20 July 2015 / Published: 22 July 2015
Cited by 108 | PDF Full-text (4565 KB) | HTML Full-text | XML Full-text
Abstract
Pharmaceutical research has successfully incorporated a wealth of molecular modeling methods, within a variety of drug discovery programs, to study complex biological and chemical systems. The integration of computational and experimental strategies has been of great value in the identification and development of
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Pharmaceutical research has successfully incorporated a wealth of molecular modeling methods, within a variety of drug discovery programs, to study complex biological and chemical systems. The integration of computational and experimental strategies has been of great value in the identification and development of novel promising compounds. Broadly used in modern drug design, molecular docking methods explore the ligand conformations adopted within the binding sites of macromolecular targets. This approach also estimates the ligand-receptor binding free energy by evaluating critical phenomena involved in the intermolecular recognition process. Today, as a variety of docking algorithms are available, an understanding of the advantages and limitations of each method is of fundamental importance in the development of effective strategies and the generation of relevant results. The purpose of this review is to examine current molecular docking strategies used in drug discovery and medicinal chemistry, exploring the advances in the field and the role played by the integration of structure- and ligand-based methods. Full article
(This article belongs to the Special Issue Molecular Docking in Drug Design)
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Open AccessArticle In Vivo Antihyperglycemic Activity of a Lanosteryl Triterpene from Protorhus longifolia
Molecules 2015, 20(7), 13374-13383; https://doi.org/10.3390/molecules200713374
Received: 27 May 2015 / Revised: 27 June 2015 / Accepted: 30 June 2015 / Published: 22 July 2015
Cited by 8 | PDF Full-text (755 KB) | HTML Full-text | XML Full-text
Abstract
Control of postprandial hyperglycemia is crucial in the management of diabetes mellitus. Despite the use of the current hypoglycemic drugs, incidence of diabetes and related diseases continue to increase. This study aimed at evaluating the in vivo antihyperglycemic activity of methyl-3β-hydroxylanosta-9,24-dien-21-oate (RA-3
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Control of postprandial hyperglycemia is crucial in the management of diabetes mellitus. Despite the use of the current hypoglycemic drugs, incidence of diabetes and related diseases continue to increase. This study aimed at evaluating the in vivo antihyperglycemic activity of methyl-3β-hydroxylanosta-9,24-dien-21-oate (RA-3), a lanosteryl triterpene isolated, and characterized from Protorhus longifolia stem bark. Spectroscopic data analysis was used to establish and verify the structure of the triterpene. The antihyperglycemic activity of the triterpene was evaluated in an STZ-induced diabetes rat model. The experimental animals were orally administered with RA-3 (100 mg/kg body weight) daily for 14 days. An oral glucose tolerance test was also performed. The animals were euthanized and biochemical analysis of antioxidant status, some glycolytic enzymes and glycogen content were conducted on serum and liver samples, respectively. RA-3 exhibited hypoglycemic activity by reducing blood glucose levels by 37%. The triterpene also improved glucose tolerance in the diabetic rats. Relatively higher hepatic glycogen content, hexokinase and glucokinase activity with a decrease in glucose-6-phosphatase activity were observed in the triterpene-treated diabetic group when compared with the diabetic control group. The triterpene treatment further increased antioxidant status of the diabetic animals; increased activity of superoxide dismutase and catalase were observed along with a decrease in malondialdehyde content. The results indicate potential pharmaceutical effects of lanosteryl triterpene in the management of diabetes mellitus. Full article
(This article belongs to the Section Medicinal Chemistry)
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Open AccessArticle Modeling the Photocatalytic Mineralization in Water of Commercial Formulation of Estrogens 17-β Estradiol (E2) and Nomegestrol Acetate in Contraceptive Pills in a Solar Powered Compound Parabolic Collector
Molecules 2015, 20(7), 13354-13373; https://doi.org/10.3390/molecules200713354
Received: 16 April 2015 / Revised: 13 June 2015 / Accepted: 6 July 2015 / Published: 22 July 2015
Cited by 5 | PDF Full-text (1514 KB) | HTML Full-text | XML Full-text
Abstract
Endocrine disruptors in water are contaminants of emerging concern due to the potential risks they pose to the environment and to the aquatic ecosystems. In this study, a solar photocatalytic treatment process in a pilot-scale compound parabolic collector (CPC) was used to remove
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Endocrine disruptors in water are contaminants of emerging concern due to the potential risks they pose to the environment and to the aquatic ecosystems. In this study, a solar photocatalytic treatment process in a pilot-scale compound parabolic collector (CPC) was used to remove commercial estradiol formulations (17-β estradiol and nomegestrol acetate) from water. Photolysis alone degraded up to 50% of estradiol and removed 11% of the total organic carbon (TOC). In contrast, solar photocatalysis degraded up to 57% of estrogens and the TOC removal was 31%, with 0.6 g/L of catalyst load (TiO2 Aeroxide P-25) and 213.6 ppm of TOC as initial concentration of the commercial estradiols formulation. The adsorption of estrogens over the catalyst was insignificant and was modeled by the Langmuir isotherm. The TOC removal via photocatalysis in the photoreactor was modeled considering the reactor fluid-dynamics, the radiation field, the estrogens mass balance, and a modified Langmuir–Hinshelwood rate law, that was expressed in terms of the rate of photon adsorption. The optimum removal of the estrogens and TOC was achieved at a catalyst concentration of 0.4 g/L in 29 mm diameter tubular CPC reactors which approached the optimum catalyst concentration and optical thickness determined from the modeling of the absorption of solar radiation in the CPC, by the six-flux absorption-scattering model (SFM). Full article
(This article belongs to the Special Issue Photocatalysis) Printed Edition available
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Open AccessArticle Iminoiodane- and Brønsted Base-Mediated Cross Dehydrogenative Coupling of Cyclic Ethers with 1,3-Dicarbonyl Compounds
Molecules 2015, 20(7), 13336-13353; https://doi.org/10.3390/molecules200713336
Received: 1 June 2015 / Revised: 13 July 2015 / Accepted: 14 July 2015 / Published: 22 July 2015
Cited by 4 | PDF Full-text (1074 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
A one-pot, two-step approach to prepare 2-tetrahydrofuran and -pyran substituted 1,3-dicarbonyl compounds by PhI=NTs-mediated amination/Brønsted base-catalyzed cross dehydrogenative coupling (CDC) reaction of the cyclic ether and 1,3-dicarbonyl derivative under mild conditions is reported. The reaction is compatible with a variety of cyclic ethers
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A one-pot, two-step approach to prepare 2-tetrahydrofuran and -pyran substituted 1,3-dicarbonyl compounds by PhI=NTs-mediated amination/Brønsted base-catalyzed cross dehydrogenative coupling (CDC) reaction of the cyclic ether and 1,3-dicarbonyl derivative under mild conditions is reported. The reaction is compatible with a variety of cyclic ethers and 1,3-dicarbonyl compounds, affording the corresponding coupled products in moderate to good yields of up to 80% over two steps. Full article
(This article belongs to the Special Issue Frontier in Green Chemistry Approaches)
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Open AccessArticle Bioactive Cembranoids from the South China Sea Soft Coral Sarcophyton elegans
Molecules 2015, 20(7), 13324-13335; https://doi.org/10.3390/molecules200713324
Received: 13 June 2015 / Accepted: 13 July 2015 / Published: 22 July 2015
Cited by 8 | PDF Full-text (1130 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Four new cembranoids, sarcophelegans A–D (14) and six known analogues (510) were isolated from the South China Sea soft coral Sarcophyton elegans. Their structures were elucidated through detailed spectroscopic analysis, and the absolute configuration
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Four new cembranoids, sarcophelegans A–D (14) and six known analogues (510) were isolated from the South China Sea soft coral Sarcophyton elegans. Their structures were elucidated through detailed spectroscopic analysis, and the absolute configuration of 1 was confirmed by single-crystal X-ray diffraction. The antimigratory potential of compounds 110 were evaluated and compounds 2 and 6 were found to inhibit human breast tumor MDA-MB-231 cell migration at 10 μM. Full article
(This article belongs to the Section Natural Products Chemistry)
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Open AccessReview Cell-Penetrating Peptides: Possibilities and Challenges for Drug Delivery in Vitro and in Vivo
Molecules 2015, 20(7), 13313-13323; https://doi.org/10.3390/molecules200713313
Received: 28 April 2015 / Revised: 10 June 2015 / Accepted: 9 July 2015 / Published: 22 July 2015
Cited by 20 | PDF Full-text (1290 KB) | HTML Full-text | XML Full-text
Abstract
In this review, we discuss how cell-penetrating peptides (CPPs) might get access to their intracellular targets. We specifically focus on the challenge of deciding whether the positively-charged CPPs are just bound to the negatively-charged cell surface and subsequently endocytosed or actually transported into
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In this review, we discuss how cell-penetrating peptides (CPPs) might get access to their intracellular targets. We specifically focus on the challenge of deciding whether the positively-charged CPPs are just bound to the negatively-charged cell surface and subsequently endocytosed or actually transported into the cytosol, either by direct plasma membrane penetration or after endocytosis. This discussion includes comments about pitfalls when using pharmacological inhibitors in such studies. The possibility of exploiting CPPs as carriers for the delivery of drugs of different sizes in vitro is discussed, as is the use of CPPs as carriers for therapeutic drugs or contrast agents in vivo. We conclude that in many cases, more studies are needed to demonstrate conclusively whether increased delivery of a substance attached to CPPs is due to a membrane-penetrating property or whether the increase is a consequence of just changing the charge of the substance to be delivered. Finally, the expected dose needed for the use of such conjugates in vivo is discussed, including aspects to consider in order to bring potential products into clinical use. Full article
(This article belongs to the Special Issue Cell Penetrating Peptides (CPPs))
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Open AccessArticle Extractions of Oil from Descurainia sophia Seed Using Supercritical CO2, Chemical Compositions by GC-MS and Evaluation of the Anti-Tussive, Expectorant and Anti-Asthmatic Activities
Molecules 2015, 20(7), 13296-13312; https://doi.org/10.3390/molecules200713296
Received: 19 May 2015 / Revised: 13 July 2015 / Accepted: 13 July 2015 / Published: 22 July 2015
Cited by 4 | PDF Full-text (1375 KB) | HTML Full-text | XML Full-text
Abstract
Descurainia sophia is widely distributed in China and is one of the most troublesome annual weeds. It has diverse medicinal usage. D. sophia has abundant oil, making it an important oil plant in China. The main goal of this study was to obtain
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Descurainia sophia is widely distributed in China and is one of the most troublesome annual weeds. It has diverse medicinal usage. D. sophia has abundant oil, making it an important oil plant in China. The main goal of this study was to obtain the maximum yield of the oil by an optimal selection of supercritical fluid extraction parameters. According to the central composite design and response surface methodology for supercritical fluid extraction method, a quadratic polynomial model was used to predict the yield of D. sophia seed oil. A series of runs was performed to assess the optimal extraction conditions. The results indicated that the extraction pressure had the greatest impact on oil yield within the range of the operating conditions studied. A total of approximately 67 compounds were separated in D. sophia seed oil by GC-MS, of which 51 compounds represented 98.21% of the total oils, for the first time. This study was also aimed at evaluating the anti-asthmatic, anti-tussive and expectorant activities in vivo of D. sophia seed oil which supplied for further research on bioactive constituents and pharmacological mechanisms. Full article
(This article belongs to the collection Recent Advances in Flavors and Fragrances)
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Open AccessArticle The Antioxidant Activity and Their Major Antioxidant Compounds from Acanthopanax senticosus and A. koreanum
Molecules 2015, 20(7), 13281-13295; https://doi.org/10.3390/molecules200713281
Received: 19 May 2015 / Revised: 25 June 2015 / Accepted: 15 July 2015 / Published: 22 July 2015
Cited by 11 | PDF Full-text (1397 KB) | HTML Full-text | XML Full-text
Abstract
The antioxidant activity and chlorogenic acid and caffeic acid contents were investigated from different parts of Acanthopanax senticosus and A. koreanum. Antioxidant activity was assessed by various in vitro assays such as DPPH, ABTS, FRAP, reducing power assays and ORAC, and the
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The antioxidant activity and chlorogenic acid and caffeic acid contents were investigated from different parts of Acanthopanax senticosus and A. koreanum. Antioxidant activity was assessed by various in vitro assays such as DPPH, ABTS, FRAP, reducing power assays and ORAC, and the chlorogenic acid and caffeic acid were validated by HPLC chromatography. Among the various extracts, the fruit extracts of A. senticosus and A. koreanum exhibited strongest antioxidant activities including ABTS, FRAP, reducing power and ORAC, however, strongest DPPH radical scavenging activity was observed from the leaf extract of A. senticosus. In addition, the antioxidant activities of various extracts were correlated with total phenolic and proanthocyanidin contents. The major phenolic contents from various parts of these plants observed that leaf extract of A. senticosus expressed higher levels of chlorogenic acid (14.86 mg/dry weigh g) and caffeic acid (3.09 mg/dry weigh g) than other parts. Therefore, these results suggest that the leaf of A. senticosus may be an excellent natural source for functional foods and pharmaceutical agents, and the validated method was useful for the quality control of A. senticosus. Full article
(This article belongs to the Section Medicinal Chemistry)
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Open AccessArticle Evaluation of the Cytotoxicity of Structurally Correlated p-Menthane Derivatives
Molecules 2015, 20(7), 13264-13280; https://doi.org/10.3390/molecules200713264
Received: 7 May 2015 / Revised: 9 July 2015 / Accepted: 16 July 2015 / Published: 21 July 2015
Cited by 6 | PDF Full-text (1729 KB) | HTML Full-text | XML Full-text
Abstract
Compounds isolated from essential oils play an important role in the prevention and treatment of cancer. Monoterpenes are natural products, and the principal constituents of many essential oils. The aim of this study was to investigate the cytotoxic potential of p-menthane derivatives.
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Compounds isolated from essential oils play an important role in the prevention and treatment of cancer. Monoterpenes are natural products, and the principal constituents of many essential oils. The aim of this study was to investigate the cytotoxic potential of p-menthane derivatives. Additionally, analogues of perillyl alcohol, a monoterpene with known anticancer activity, were evaluated to identify the molecular characteristics which contribute to their cytotoxicity, which was tested against OVCAR-8, HCT-116, and SF-295 human tumor cell lines, using the MTT assay. The results of this study showed that (−)-perillaldehyde 8,9-epoxide exhibited the highest percentage inhibition of cell proliferation (GI = 96.32%–99.89%). Perillyl alcohol exhibited high cytotoxic activity (90.92%–95.82%), while (+)-limonene 1,2-epoxide (GI = 58.48%–93.10%), (−)-perillaldehyde (GI = 59.28%–83.03%), and (−)-8-hydroxycarvotanacetone (GI = 61.59%–94.01%) showed intermediate activity. All of the compounds tested were less cytotoxic than perillyl alcohol, except (−)-perillaldehyde 8,9-epoxide (IC50 = 1.75–1.03 µL/mg). In general, replacement of C-C double bonds by epoxide groups in addition to the aldehyde group increases cytotoxicity. Furthermore, stereochemistry seems to play an important role in cytotoxicity. We have demonstrated the cytotoxic influence of chemical substituents on the p-menthane structure, and analogues of perillyl alcohol. Full article
(This article belongs to the Section Natural Products Chemistry)
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Open AccessArticle Synthesis, Spectroscopic Investigations (X-ray, NMR and TD-DFT), Antimicrobial Activity and Molecular Docking of 2,6-Bis(hydroxy(phenyl)methyl)cyclohexanone
Molecules 2015, 20(7), 13240-13263; https://doi.org/10.3390/molecules200713240
Received: 11 May 2015 / Revised: 11 July 2015 / Accepted: 13 July 2015 / Published: 21 July 2015
Cited by 3 | PDF Full-text (2323 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
The synthesis of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone 1 is described. The molecular structure of the title compound 1 was confirmed by NMR, FT-IR, MS, CHN microanalysis, and X-ray crystallography. The molecular structure was also investigated by a set of computational studies and found to be in
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The synthesis of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone 1 is described. The molecular structure of the title compound 1 was confirmed by NMR, FT-IR, MS, CHN microanalysis, and X-ray crystallography. The molecular structure was also investigated by a set of computational studies and found to be in good agreement with the experimental data obtained from the various spectrophotometric techniques. The antimicrobial activity and molecular docking of the synthesized compound was investigated. Full article
(This article belongs to the Section Organic Chemistry)
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Open AccessArticle The Enhanced Inhibitory Effect of Different Antitumor Agents in Self-Microemulsifying Drug Delivery Systems on Human Cervical Cancer HeLa Cells
Molecules 2015, 20(7), 13226-13239; https://doi.org/10.3390/molecules200713226
Received: 5 May 2015 / Revised: 6 July 2015 / Accepted: 7 July 2015 / Published: 21 July 2015
Cited by 7 | PDF Full-text (999 KB) | HTML Full-text | XML Full-text
Abstract
The aim of this study was to develop topical self-microemulsifying drug delivery systems (SMEDDS) containing antitumor agents (bleomycin, cisplatin and ifosfamide) and to investigate their inhibitory potential in SMEDDS on human cervical cancer HeLa cells. The physicochemical properties of cytostatic drug loaded SMEDDS
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The aim of this study was to develop topical self-microemulsifying drug delivery systems (SMEDDS) containing antitumor agents (bleomycin, cisplatin and ifosfamide) and to investigate their inhibitory potential in SMEDDS on human cervical cancer HeLa cells. The physicochemical properties of cytostatic drug loaded SMEDDS were characterized. The cytotoxicity of main components of SMEDDS was also investigated. Their IC50 values were determined. HeLa cells were treated by different concentrations of cisplatin, bleomycin and ifosfamide alone and in various SMEDDS. The inhibitory effect on cell growth was analyzed by MTT cell viability assay. Inflammation is a driving force that accelerates cancer development. The inhibitory effect of these antitumor agents has also been tested on HeLa cells in the presence of inflammatory mediators (IL-1-β, TNF-α) as an in vitro model of inflamed human cervix. Significant differences in the cytotoxicity of cytostatic drugs alone and in SMEDDS have been found in a concentration-dependent manner. The self-micro emulsifying system may potentiate the effectiveness of bleomycin, cisplatin and ifosfamide topically. The effect of SMEDDS containing antitumor agents was decreased significantly in the presence of inflammatory mediators. According to our experiments, the optimal SMEDDS formulation is 1:1:2:6:2 ratios of Isopropyl myristate, Capryol 90, Kolliphor RH 40, Cremophor RH40, Transcutol HP and Labrasol. It can be concluded that SMEDDS may increase the inhibitory effect of bleomycin, ifosfamide and cisplatin on human cervical cancer HeLa cells. Inflammation on HeLa cells hinders the effectiveness of SMEDDS containing antitumor agents. Our results might ensure useful data for development of optimal antitumor formulations. Full article
(This article belongs to the collection Poorly Soluble Drugs)
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Open AccessArticle Separation of Polyphenols and Caffeine from the Acetone Extract of Fermented Tea Leaves (Camellia sinensis) Using High-Performance Countercurrent Chromatography
Molecules 2015, 20(7), 13216-13225; https://doi.org/10.3390/molecules200713216
Received: 8 July 2015 / Revised: 14 July 2015 / Accepted: 16 July 2015 / Published: 21 July 2015
Cited by 1 | PDF Full-text (1056 KB) | HTML Full-text | XML Full-text
Abstract
Leaves from Camellia sienensis are a popular natural source of various beverage worldwide, and contain caffeine and polyphenols derived from catechin analogues. In the current study, caffeine (CAF, 1) and three tea polyphenols including (−)-epigallocatechin 3-O-gallate (EGCg, 2), (−)-gallocatechin
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Leaves from Camellia sienensis are a popular natural source of various beverage worldwide, and contain caffeine and polyphenols derived from catechin analogues. In the current study, caffeine (CAF, 1) and three tea polyphenols including (−)-epigallocatechin 3-O-gallate (EGCg, 2), (−)-gallocatechin 3-O-gallate (GCg, 3), and (−)-epicatechin 3-O-gallate (ECg, 4) were isolated and purified by flow-rate gradient high-performance countercurrent chromatography (HPCCC) using a two-phase solvent system composed of n-hexane–ethyl acetate–methanol–water (1:9:1:9, v/v). Two hundred milligrams of acetone-soluble extract from fermented C. sinensis leaves was separated by HPCCC to give 1 (25.4 mg), 2 (16.3 mg), 3 (11.1 mg) and 4 (4.4 mg) with purities over 98%. The structures of 14 were elucidated by QTOF-MS, as well as 1H- and 13C-NMR, and the obtained data were compared to the previously reported values. Full article
(This article belongs to the Section Natural Products Chemistry)
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Open AccessArticle New Cembranoid Diterpenes from the Cultured Octocoral Nephthea columnaris
Molecules 2015, 20(7), 13205-13215; https://doi.org/10.3390/molecules200713205
Received: 24 June 2015 / Revised: 15 July 2015 / Accepted: 17 July 2015 / Published: 21 July 2015
Cited by 8 | PDF Full-text (875 KB) | HTML Full-text | XML Full-text
Abstract
Two new 15-hydroxycembranoid diterpenes, 2β-hydroxy-7β,8α-epoxynephthenol (1) and 2β-hydroxy-11α,12β-epoxynephthenol (2), were isolated from extracts of the octocoral Nephthea columnaris along with a new natural cembrane, epoxynephthenol (3) and a known sterol, nephalsterol A (4). The structures
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Two new 15-hydroxycembranoid diterpenes, 2β-hydroxy-7β,8α-epoxynephthenol (1) and 2β-hydroxy-11α,12β-epoxynephthenol (2), were isolated from extracts of the octocoral Nephthea columnaris along with a new natural cembrane, epoxynephthenol (3) and a known sterol, nephalsterol A (4). The structures of cembranes 13 were elucidated by spectroscopic methods and comparison of the spectroscopic data with those of related analogues. The cytotoxicity of metabolites 14 against a panel of tumor cells is also described. Full article
(This article belongs to the Section Natural Products Chemistry)
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Open AccessArticle Molecular Docking and Multivariate Analysis of Xanthones as Antimicrobial and Antiviral Agents
Molecules 2015, 20(7), 13165-13204; https://doi.org/10.3390/molecules200713165
Received: 1 April 2015 / Revised: 10 May 2015 / Accepted: 21 May 2015 / Published: 21 July 2015
Cited by 2 | PDF Full-text (4535 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Xanthones are secondary metabolites which have drawn considerable interest over the last decades due to their antimicrobial properties, among others. A great number of this kind of compounds has been therefore reported, but there is a limited amount of studies on screening for
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Xanthones are secondary metabolites which have drawn considerable interest over the last decades due to their antimicrobial properties, among others. A great number of this kind of compounds has been therefore reported, but there is a limited amount of studies on screening for biological activity. Thus, as part of our research on antimicrobial agents of natural origin, a set of 272 xanthones were submitted to molecular docking (MD) calculations with a group of seven fungal and two viral enzymes. The results indicated that prenylated xanthones are important hits for inhibition of the analyzed enzymes. The MD scores were also analyzed by multivariate statistics. Important structural details were found to be crucial for the inhibition of the tested enzymes by the xanthones. In addition, the classification of active xanthones can be achieved by statistical analysis on molecular docking scores by an affinity-antifungal activity relationship approach. The obtained results therefore are a suitable starting point for the development of antifungal and antiviral agents based on xanthones. Full article
(This article belongs to the Special Issue Molecular Docking in Drug Design)
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