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Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry

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https://www.readbyqxmd.com/read/29351266/from-extraction-of-local-structures-of-protein-energy-landscapes-to-improved-decoy-selection-in-template-free-protein-structure-prediction
#1
Nasrin Akhter, Amarda Shehu
Due to the essential role that the three-dimensional conformation of a protein plays in regulating interactions with molecular partners, wet and dry laboratories seek biologically-active conformations of a protein to decode its function. Computational approaches are gaining prominence due to the labor and cost demands of wet laboratory investigations. Template-free methods can now compute thousands of conformations known as decoys, but selecting native conformations from the generated decoys remains challenging...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351265/development-of-antimicrobial-biocomposite-films-to-preserve-the-quality-of-bread
#2
Kelly J Figueroa-Lopez, Margarita María Andrade-Mahecha, Olga Lucía Torres-Vargas
This study focused on the development of gelatin-based films with incorporation of microcrystalline cellulose as reinforcement material. Clove (Syzygium aromaticum), nutmeg (Myristica fragrans), and black pepper (Piper nigrum) oleoresins containing antimicrobial compounds of natural origin were incorporated into the films. The mechanical, thermal, optical, and structural properties, as well as color, seal strength and permeability to water vapor, light, and oil of the films were determined. Adding oleoresins to the gelatin matrix increased the elongation of the material and significantly diminished its permeability to water vapor and oil...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351264/identification-of-cyclic-dipeptides-from-escherichia-coli-as-new-antimicrobial-agents-against-ralstonia-solanacearum
#3
Shihao Song, Shuna Fu, Xiuyun Sun, Peng Li, Ji'en Wu, Tingyan Dong, Fei He, Yinyue Deng
Ralstonia solanacearum is a causative agent of bacterial wilt in many important crops throughout the world. How to control bacterial wilt caused by R. solanacearum is a major problem in agriculture. In this study, we aim to isolate the biocontrol agents that have high efficacy in the control of bacterial wilt. Three new bacterial strains with high antimicrobial activity against R. solanacearum GMI1000 were isolated and identified. Our results demonstrated that these bacteria could remarkably inhibit the disease index of host plant infected by R...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351256/immobilization-of-staphylococcus-aureus-sortase-a-on-chitosan-particles-and-its-applications-in-peptide-to-peptide-ligation-and-peptide-cyclization
#4
Min Yang, Haofei Hong, Shaozhong Liu, Xinrui Zhao, Zhimeng Wu
Chitosan macro-particles prepared by the neutralization method were applied to Sortase A (SrtA) immobilization using glutaraldehyde as a crosslinking agent. The particles were characterized by Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM). Response surface methodology (RSM) was employed to optimize the immobilization process. An average specific activity of 3142 U (mg protein)-1 was obtained under optimized immobilization conditions (chitosan concentration 3%, SrtA concentration 0...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351252/comparison-of-binding-affinities-of-water-soluble-calixarenes-with-the-organophosphorus-nerve-agent-soman-gd-and-commonly-used-nerve-agent-simulants
#5
Jayne A Ede, Peter J Cragg, Mark R Sambrook
The formation of inclusion complexes of the water-soluble p-sulfonatocalix[n]arenes, where n = 4 or 6, with the Chemical Warfare Agent (CWA) GD, or Soman, and commonly used dialkyl methylphosphonate simulants has been studied by experimental solution NMR methods and by Molecular Mechanics (MMFF) and semi-empirical (PM6) calculations. Complex formation in non-buffered and buffered solutions is driven by the hydrophobic effect, and complex stoichiometry determined as 1:1 for all host:guest pairs. Low affinity complexes (Kassoc < 100 M-1) are observed for all guests, attributed to poor host-guest complementarity and the role of buffer cation species accounts for the low affinity of the complexes...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351241/molecular-characterization-and-expression-profiles-of-sp-uchl3-and-sp-uchl5-during-gonad-development-of-scylla-paramamosain
#6
Kunhuang Han, Yanbin Dai, Ziping Zhang, Zhihua Zou, Yilei Wang
Ubiquitin C-terminal hydrolases (UCHLs) are a subset of deubiquitinating enzymes, and are involved in numerous physiological processes. However, the role of UCHLs during gonad development has not been studied in crustaceans. In this study, we have first cloned and analyzed expression profiling of Sp-uchl3 and Sp-uchl5 genes from mud crab Scylla paramamosain. The full-length cDNA of Sp-uchl3 is of 1804 bp. Its expression level in the ovary was significantly higher than in other tissues (p < 0.01), and during gonadal development, its expression in both O1 and O5 stages was significantly higher than in the other three stages of ovaries (p < 0...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351234/contribution-of-the-ratio-of-tocopherol-homologs-to-the-oxidative-stability-of-commercial-vegetable-oils
#7
Mathias Zaunschirm, Marc Pignitter, Julia Kienesberger, Natalie Hernler, Christoph Riegger, Manfred Eggersdorfer, Veronika Somoza
The antioxidant activity of tocopherols in vegetable oils was shown to chiefly depend on the amount and the tocopherol homolog present. However, the most effective ratio of tocopherol homologs with regard to the antioxidant capacity has not been elucidated so far. The present study analyzed the effect of different tocopherol concentrations, homologs and ratios of homologs on markers of lipid oxidation in the most commonly consumed vegetable oils (canola, sunflower, soybean oil) stored in a 12 h light/dark cycle at 22 ± 2 °C for 56 days under retail/household conditions...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351230/comparison-of-antioxidative-effects-of-insect-tea-and-its-raw-tea-kuding-tea-polyphenols-in-kunming-mice
#8
Xin Zhao, Jia-Le Song, Ruokun Yi, Guijie Li, Peng Sun, Kun-Young Park, Huayi Suo
Kudingcha is a traditional Chinese tea, and insect tea is a special drink produced by the metabolism of insect larvae using the raw Kuding tea. Insect tea polyphenols (ITP) and its raw tea (Kuding tea) polyphenols (KTP) are high-purity polyphenols extracted by centrifuge precipitation. The present study was designed to compare the antioxidative effects of insect tea polyphenols (ITP) and its raw tea (Kuding tea) polyphenols (KTP) on d-galactose-induced oxidation in Kunming (KM) mice. KM mice were treated with ITP (200 mg/kg) and KTP (200 mg/kg) by gavage, and vitamin C (VC, 200 mg/kg) was also used as a positive control by gavage...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351226/curcumin-attenuates-on-carbon-tetrachloride-induced-acute-liver-injury-in-mice-via-modulation-of-the-nrf2-ho-1-and-tgf-%C3%AE-1-smad3-pathway
#9
Xinyan Peng, Chongshan Dai, Quanwen Liu, Junke Li, Jingru Qiu
This study aimed to investigate the protective effect of curcumin against carbon tetrachloride (CCl₄)-induced acute liver injury in a mouse model, and to explain the underlying mechanism. Curcumin at doses of 50, 100 and 200 mg/kg/day were administered orally once daily for seven days prior to CCl₄ exposure. At 24 h, curcumin-attenuated CCl₄ induced elevated serum transaminase activities and histopathological damage in the mouse's liver. Curcumin pre-treatment at 50, 100 and 200 mg/kg significantly ameliorated CCl₄-induced oxidative stress, characterized by decreased malondialdehyde (MDA) formations, and increased superoxide dismutase (SOD), catalase (CAT) activities and glutathione (GSH) content, followed by a decrease in caspase-9 and -3 activities...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351216/in-silico-and-in-vitro-study-of-the-bromelain-phytochemical-complex-inhibition-of-phospholipase-a2-pla2
#10
Fatahiya Mohamed Tap, Fadzilah Adibah Abd Majid, Hassan Fahmi Ismail, Tet Soon Wong, Kamyar Shameli, Mikio Miyake, Nurul Bahiyah Ahmad Khairudin
Phospholipase A2 (Pla2) is an enzyme that induces inflammation, making Pla2 activity an effective approach to reduce inflammation. Therefore, investigating natural compounds for this Pla2 inhibitory activity has important therapeutic potential. The objective of this study was to investigate the potential in bromelain-phytochemical complex inhibitors via a combination of in silico and in vitro methods. Bromelain-amenthoflavone displays antagonistic effects on Pla2. Bromelian-asiaticoside and bromelain-diosgenin displayed synergistic effects at high concentrations of the combined compounds, with inhibition percentages of more than 70% and 90%, respectively, and antagonistic effects at low concentrations...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351214/synthesis-and-evaluation-of-the-antioxidant-activity-of-lipophilic-phenethyl-trifluoroacetate-esters-by-in-vitro-abts-dpph-and-in-cell-culture-dcf-assays
#11
Roberta Bernini, Maurizio Barontini, Valentina Cis, Isabella Carastro, Daniela Tofani, Rosa Anna Chiodo, Paolo Lupattelli, Sandra Incerpi
Polyphenols are natural compounds showing a variety of health-promoting effects. Unfortunately, due to low lipid solubility, their applications in the pharmaceutical, food, and cosmetic industries are limited. With the aim of obtaining novel lipophilic derivatives, the present study reports the synthesis of a series of phenethyl trifluoroacetate esters containing up to two hydroxyl groups in the aromatic ring. Experimental logP values confirmed a greater lipophilicity of the novel compounds compared to the parent compounds...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29351191/anionic-water-cluster-polymers-h%C3%A2-o-18-oh-%C3%A2-n2n-is-stabilized-by-bis-2-2-bipyridine-cupric-chloride-cu-bipy-%C3%A2-cl
#12
E Liu, Fangfang Jian
Anionic water clusters have long been studied to infer properties of the bulk hydrated electron. In particular, the question of whether the excess electron is on the surface of the cluster or in the interior of the clusters has been the subject of much speculation. The successes of solid-state physics are built on exploiting the regularity of atomic arrangements in crystal. Describing the crystalline order of solids is relatively straightforward. Here we report the crystal structure of an anionic water cluster polymer [(H₂O)18(OH)₂]n2n- moiety that is stabilized by bis(2,2'-bipyridine) cupric chloride [Cu(bipy)₂Cl]- host...
January 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29346325/synthesis-and-antimicrobial-activity-of-4-substituted-1-2-3-triazole-coumarin-derivatives
#13
Priscila López-Rojas, Monika Janeczko, Konrad Kubiński, Ángel Amesty, Maciej Masłyk, Ana Estévez-Braun
A new series of coumarin-1,2,3-triazole conjugates with varied alkyl, phenyl and heterocycle moieties at C-4 of the triazole nucleus were synthesized using a copper(I)-catalysed Huisgen 1,3-dipolar cycloaddition reaction of corresponding O-propargylated coumarin (3) or N-propargylated coumarin (6) with alkyl or aryl azides. Based on their minimal inhibitory concentrations (MICs) against selected microorganisms, six out of twenty-six compounds showed significant antibacterial activity towards Enterococcus faecalis (MIC = 12...
January 18, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29346322/regioselective-synthesis-of-procyanidin-b6-a-4-6-condensed-catechin-dimer-by-intramolecular-condensation
#14
Yusuke Higashino, Taisuke Okamoto, Kazuki Mori, Takashi Kawasaki, Masahiro Hamada, Noriyuki Nakajima, Akiko Saito
Proanthocyanidins, also known as condensed tannins or oligomeric flavonoids, are found in many edible plants and exhibit interesting biological activities. Herein, we report a new, simple method for the stereoselective synthesis of procyanidin B6, a (+)-catechin-(4-6)-(+)-catechin dimer, by Lewis acid-catalyzed intramolecular condensation. The 5-O-t-butyldimethylsilyl (TBDMS) group of 5,7,3'4'-tetra-O-TBDMS-(+)-catechin was regioselectively removed using trifluoroacetic acid, leading to the "regio-controlled" synthesis of procyanidin B6...
January 18, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29346317/liposomal-tricurin-a-synergistic-combination-of-curcumin-epicatechin-gallate-and-resveratrol-repolarizes-tumor-associated-microglia-macrophages-and-eliminates-glioblastoma-gbm-and-gbm-stem-cells
#15
Sumit Mukherjee, Juliet N E Baidoo, Samay Sampat, Andrew Mancuso, Lovena David, Leah S Cohen, Shuiqin Zhou, Probal Banerjee
Glioblastoma (GBM) is a deadly brain tumor with a current mean survival of 12-15 months. Despite being a potent anti-cancer agent, the turmeric ingredient curcumin (C) has limited anti-tumor efficacy in vivo due to its low bioavailability. We have reported earlier a strategy involving the use two other polyphenols, epicatechin gallate (E) from green tea and resveratrol (R) from red grapes at a unique, synergistic molar ratio with C (C:E:R: 4:1:12.5, termed TriCurin) to achieve superior potency against HPV+ tumors than C alone at C:E:R (μM): 32:8:100 (termed 32 μM+ TriCurin)...
January 18, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29346315/dietary-total-prenylflavonoids-from-the-fruits-of-psoralea-corylifolia-l-prevents-age-related-cognitive-deficits-and-down-regulates-alzheimer-s-markers-in-samp8-mice
#16
Zhi-Jing Chen, Yan-Fang Yang, Ying-Tao Zhang, Dong-Hui Yang
Alzheimer's disease (AD) is a serious threat for the aging society. In this study, we examined the preventive effect of the total prenylflavonoids (TPFB) prepared from the dried fruits of Psoralea corylifolia L., using an age-related AD mouse model SAMP8. We found that long-term dietary TPFB at 50 mg/kg·day significantly improved cognitive performance of the SAMP8 mice in Morris water maze tests, similar to 150 mg/kg·day of resveratrol, a popular neuro-protective compound. Furthermore, TPFB treatment showed significant improvements in various AD markers in SAMP8 brains, which were restored to near control levels of the normal mice, SAMR1...
January 18, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29346313/a-comparison-of-the-chemical-composition-in-vitro-bioaccessibility-and-antioxidant-activity-of-phenolic-compounds-from-rice-bran-and-its-dietary-fibres
#17
Guanghe Zhao, Ruifen Zhang, Lihong Dong, Fei Huang, Lei Liu, Yuanyuan Deng, Yongxuan Ma, Yan Zhang, Zhencheng Wei, Juan Xiao, Mingwei Zhang
The composition, in vitro bioaccessibility and antioxidant activities of the phenolic compounds in defatted rice bran (DRB) and its soluble and insoluble dietary fibres were systematically evaluated in this study. The total phenolic content of insoluble dietary fibre from DRB (IDFDRB) was much higher than that of the soluble dietary fibre from DRB (SDFDRB) but was 10% lower than that of DRB. Bound phenolics accounted for more than 90% of the total phenolics in IDFDRB, whereas they accounted for 34.2% and 40...
January 18, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29346294/gc-ms-analysis-of-the-volatile-constituents-in-the-leaves-of-14-compositae-plants
#18
Yiguang Wang, Xiran Li, Qinjie Jiang, Hainan Sun, Jiafu Jiang, Sumei Chen, Zhiyong Guan, Weimin Fang, Fadi Chen
The green organs, especially the leaves, of many Compositae plants possess characteristic aromas. To exploit the utility value of these germplasm resources, the constituents, mainly volatile compounds, in the leaves of 14 scented plant materials were qualitatively and quantitatively compared via gas chromatography-mass spectrometry (GC-MS). A total of 213 constituents were detected and tentatively identified in the leaf extracts, and terpenoids (especially monoterpene and sesquiterpene derivatives), accounting for 40...
January 18, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29346285/characterization-of-odors-of-wood-by-gas-chromatography-olfactometry-with-removal-of-extractives-as-attempt-to-control-indoor-air-quality
#19
Ru Liu, Chen Wang, Anmin Huang, Bin Lv
Indoor air quality problems are usually revealed by occupants' complaints. In this study, the odors of two types of hardwood species, namely, Cathy poplar (Populus cathayana Rehd.) and rubberwood (Hevea brasiliensis) were selected and extracted with ethanol-toluene for removal of extractives in an attempt to eliminate the odors. The odorous components of neat and extracted woods were identified by gas chromatography-mass spectrometry/olfactometry (GC-MS/O). The results showed that about 33 kinds of key volatile compounds (peak area above 0...
January 18, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29346266/the-relationship-between-autism-spectrum-disorder-and-melatonin-during-fetal-development
#20
REVIEW
Yunho Jin, Jeonghyun Choi, Jinyoung Won, Yonggeun Hong
The aim of this review is to clarify the interrelationship between melatonin and autism spectrum disorder (ASD) during fetal development. ASD refers to a diverse range of neurodevelopmental disorders characterized by social deficits, impaired communication, and stereotyped or repetitive behaviors. Melatonin, which is secreted by the pineal gland, has well-established neuroprotective and circadian entraining effects. During pregnancy, the hormone crosses the placenta into the fetal circulation and transmits photoperiodic information to the fetus allowing the establishment of normal sleep patterns and circadian rhythms that are essential for normal neurodevelopment...
January 18, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
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