Database of traditional Chinese medicine and its application to studies of mechanism and to prescription validation

Chen, X; Zhou, Hufeng; Liu, Y B; Wang, J F; Li, H; Ung, Choong Yong; Han, Lianyi; Cao, Zhiwei; Chen, Y Z

doi:10.1038/sj.bjp.0706945

Cited by 190 publications

(145 citation statements)

References 76 publications

(120 reference statements)

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“…It is well know Ru rapidly dissolves to soluble RuO 4 above 1.4 V RHE 39 and that Ru that can be stabilized in Ru-Ir mixtures to yield a more active catalyst than Ir alone. [8][9][10][11][12][13][14] For the following discussion, let it be assumed that the Ir overlayer has particle-like morphology, and particle size equivalent increases with Ir loading. If Ru mixes well with the Ir overlayer, and as a result yields a bigger particle size equivalent for the discontinuous OER catalyst layer, Ru should have a positive effect on durability.…”

Section: F858mentioning

confidence: 99%

“…Figure 1 shows the deposition scheme. It should be stated that the Ir and/or Ru on Pt catalyst material was not deposited as films, as Figure 1 may seem to suggest, but more akin to nanoparticles because of the high roughness factor (10)(11)(12)(13)(14)(15) 21 of NSTF.…”

mentioning

confidence: 99%

“…Ru is thus often mixed with Ir to balance the activity, stability and cost properties of an OER-in-acid catalyst. [8][9][10][11][12][13][14] Therefore the addition of Ru to Ir is performed in this study with the hope of finding similarly durable catalysts with lower Ir loadings. Further motivation to include Ru in this study is the strong possibility that the NSTF support has a stabilizing effect on Ru.…”

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confidence: 99%

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Screening Bifunctional Pt Based NSTF Catalysts for Durability with the Rotating Disk Electrode: The Effect of Ir and Ru

Crowtz

Dahn

2018

J. Electrochem. Soc.

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Various amounts of Ir (<20 μg cm −2 ) and Ru (up to 12 μg cm −2 ) on a consistent base Pt loading of 85 μg cm −2 , were sputter deposited on a nanostructured thin film catalyst support to mimic a hydrogen fuel cell's cathode catalyst. The nanostructured support was grown on glassy carbon disks designed for a rotating disk electrode, which was used to simulate what happens to a fuel cell cathode during repeated start-up, operation, and shut-down. The testing protocol subjected the catalyst to a minimum potential of 0.65 V RHE and a maximum between 1.53 and 1.8 V RHE . The upper potential was achieved with a galvanostatic hold which is an alternative way to simulate potential transients on the cathode caused by start-up and shut-down. Increasing Ir loading improved the durability of both oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) activity. When combined with Ir, Ru provided no benefit to OER durability except at an Ir loading of 10 μg cm −2 . Ru addition (no Ir present) improved the ORR durability compared to pure Pt. ORR durability was not influenced by Ru addition to Ir-containing samples. In general, ORR durability showed no dependence on Ru loading for all the Ru containing samples and ORR activity was decreased by OER catalyst addition, though more so for Ir than Ru.

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Section: F858mentioning

confidence: 99%

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confidence: 99%

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confidence: 99%

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Screening Bifunctional Pt Based NSTF Catalysts for Durability with the Rotating Disk Electrode: The Effect of Ir and Ru

Crowtz

Dahn

2018

J. Electrochem. Soc.

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“…This has led to the identification and molecular characterization of ingredients used in Traditional Chinese Medicines [4,5]. These efforts have led to the systematic curation of the molecular structures and the biological activities of ingredients of Traditional Chinese Medicines [6][7][8][9]. In addition, molecular basis of the action and mechanisms of modulation [10,11], immunomodulatory and antimicrobial activities of Traditional Chinese Medicines have also been actively pursued [12,13].…”

Section: Introductionmentioning

confidence: 99%

“…Cheminformatics and data mining approaches have been used to mine biological activities from molecular data sets of ingredients in traditional Chinese Medicines [21,22].The availability of large molecular databases with systematically curated molecular data, sources and activities of ingredients of Traditional Chinese Medicines offer a new opportunity to use advanced data-mining tools to mine for potential activities, especially for pathogens causing neglected tropical diseases [6][7][8][9]. Previously we used highthroughput bioassay data sets to create highly accurate data-mining classifiers based on machine learning of molecular properties including antimicrobial activities for a number of neglected tropical diseases including Tuberculosis, and Malaria [23][24][25].…”

Section: Introductionmentioning

confidence: 99%

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Supplemental Information 1: Supplementary Table 1

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View the peer-reviewed version (peerj.com/articles/476), which is the preferred citable publication unless you specifically need to cite this preprint. cheminformatics models for data mining for antitubercular agents and computational filters to prioritize molecules has prompted us to search for potential hits from these datasets. ResultsWe used a consensus approach to predict molecules with potential antitubercular activities from a large dataset of molecular ingredients of Traditional Chinese Medicines available in the public domain. We further prioritized 160 molecules based on five computational filters (SMARTSfilter) so as to avoid potentially undesirable molecules. We further examined the molecules for permeability across Mycobacterial cell wall and for potential activities against non-replicating and drug tolerant Mycobacteria. Additional in-depth literature surveys for the reported antitubercular activities of the molecular ingredients and their sources were considered for drawing support to prioritization. Conclusions Our analysis suggests that datasets of molecular ingredients of TraditionalChinese Medicines offer a new opportunity to mine for potential biological activities. In this report, we suggest a proof-of-concept methodology to prioritize molecules for further experimental assays using a variety of computational tools. We also additionally suggest that a subset of prioritized molecules could be used for evaluation for tuberculosis due to their additional effect against non-replicating tuberculosis as well as the additional hepatoprotection offered by the source of these ingredients. PrePrints Background Traditional Chinese medicine encompasses a well established alternate system of medicine based on a broad range of herbal formulations and is practiced extensively in the region for the treatment of a wide variety of diseases. In recent years, several reports describe in depth studies of the molecular ingredients of Traditional Chinese Medicines on the biological activities including anti-bacterial activities. The availability of a well-curated dataset of molecular ingredients of Traditional Chinese Medicines and accurate in-silico cheminformatics models for data mining for antitubercular agents and computational filters to prioritize molecules has prompted us to search for potential hits from these datasets. PeerJ PrePrints

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Potential Benefits of Herbal Medicine for Schizophrenia: from Empirical Observations to Clinical Trials

Zhang

Tan

Zhen

et al. 2010

Clinical Trials in Psychopharmacology

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Database of traditional Chinese medicine and its application to studies of mechanism and to prescription validation

Cited by 190 publications

References 76 publications

Screening Bifunctional Pt Based NSTF Catalysts for Durability with the Rotating Disk Electrode: The Effect of Ir and Ru

Screening Bifunctional Pt Based NSTF Catalysts for Durability with the Rotating Disk Electrode: The Effect of Ir and Ru

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Potential Benefits of Herbal Medicine for Schizophrenia: from Empirical Observations to Clinical Trials

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