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      Glaulactams A–C, daphniphyllum alkaloids from Daphniphyllum glaucescens

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          Abstract

          Glaulactams A–C (1–3), which possess a novel skeleton, as well as the known compound daphmanidin B (4), were isolated from the leaves of Daphniphyllum glaucescens and separated using ion-exchange chromatography aided by NMR fingerprinting. Their structures, including their absolute configurations, were elucidated by spectroscopic analyses and time-dependent density-functional-theory-calculated electronic circular dichroism spectra; the data were subsequently analyzed to gain insight into the respective biogenetic relationships between the isolates, which exhibited anti-H1N1 and immunosuppressive activities.

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          A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

          E. Cancès, B. Mennucci, J K Tomasi (1997)
          Article 0 comments Cited 618 times – based on 0 reviews     Review now
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            Immunosuppressive effect of quercetin on dendritic cell activation and function.

            Way-Ren Huang, Liang Chu, Pei-Ling Yu … (2010)
            Dendritic cells (DCs) play a crucial role in linking innate and adaptive immunity. Thus, DCs have been regarded as a major target of immunosuppressants for the control of harmful immune responses. In this study, we examined the effect of quercetin, a natural flavonoid found in many vegetables and fruits, on the activation and function of mouse DCs. Quercetin effectively inhibited LPS-induced DC activation by reducing the production of proinflammatory cytokines/chemokines and the expression levels of MHC class II and costimulatory molecules. In addition, quercetin uniquely blocked endocytosis by DCs and the LPS-induced DC migration was diminished by quercetin treatment. Furthermore, quercetin abrogated the ability of LPS-stimulated DCs to induce Ag-specific T cell activation, both in vitro and in vivo. Remarkably, coadministration of quercetin with 2,4-dinitro-1-fluorobenzene prevented 2,4-dinitro-1-fluorobenzene-induced contact hypersensitivity, indicating the potential of quercetin for treating delayed-type hypersensitive diseases. Blockage of LPS-induced ERK, JNK, Akt, and NF-kappaB activation contributed to the inhibitory effect of quercetin on DCs. These results strongly suggest that quercetin may be a potent immunosuppressive agent and could be used in the prevention and therapy of chronic inflammation, autoimmunity, and transplantation via the abolishment of DC activation and function.
            Article 0 comments Cited 66 times – based on 0 reviews     Review now
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              Confab - Systematic generation of diverse low-energy conformers

              Noel O’Boyle, Tim Vandermeersch, Christopher J Flynn … (2011)
              Background Many computational chemistry analyses require the generation of conformers, either on-the-fly, or in advance. We present Confab, an open source command-line application for the systematic generation of low-energy conformers according to a diversity criterion. Results Confab generates conformations using the 'torsion driving approach' which involves iterating systematically through a set of allowed torsion angles for each rotatable bond. Energy is assessed using the MMFF94 forcefield. Diversity is measured using the heavy-atom root-mean-square deviation (RMSD) relative to conformers already stored. We investigated the recovery of crystal structures for a dataset of 1000 ligands from the Protein Data Bank with fewer than 1 million conformations. Confab can recover 97% of the molecules to within 1.5 Å at a diversity level of 1.5 Å and an energy cutoff of 50 kcal/mol. Conclusions Confab is available from http://confab.googlecode.com.
              Article 0 comments Cited 54 times – based on 0 reviews     Review now
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                Author and article information

                Contributors
                Chih-Hua Chao:
                ORCID: http://orcid.org/0000-0002-1410-3516
                chaochihhua@hotmail.com
                Yang-Chang Wu: yachwu@kmu.edu.tw
                Journal
                Journal ID (nlm-ta): Sci Rep
                Journal ID (iso-abbrev): Sci Rep
                Title: Scientific Reports
                Publisher: Nature Publishing Group UK (London )
                ISSN (Electronic): 2045-2322
                Publication date (Electronic): 18 October 2018
                Publication date PMC-release: 18 October 2018
                Publication date Collection: 2018
                Volume: 8
                Electronic Location Identifier: 15417
                Affiliations
                [1 ]ISNI 0000 0001 0083 6092, GRID grid.254145.3, School of Pharmacy, , China Medical University, ; Taichung, 404 Taiwan
                [2 ]ISNI 0000 0004 0572 9415, GRID grid.411508.9, Chinese Medicine Research and Development Center and Department of Medical Research, , China Medical University Hospital, ; Taichung, 404 Taiwan
                [3 ]ISNI 0000 0001 0083 6092, GRID grid.254145.3, Department of Medical Laboratory Science and Biotechnology, , China Medical University, ; Taichung, 404 Taiwan
                [4 ]ISNI 0000 0001 1926 5090, GRID grid.45672.32, Division of Physical Sciences and Engineering and KAUST Catalysis Center, , King Abdullah University of Science and Technology, ; Thuwal, 23955-6900 Saudi Arabia
                [5 ]ISNI 0000 0004 0532 3749, GRID grid.260542.7, Institute of Biomedical Science, , National Chung-Hsing University, ; Taichung, 402 Taiwan
                [6 ]ISNI 0000 0000 9263 9645, GRID grid.252470.6, Department of Health and Nutrition, , Asia University, ; Taichung, 413 Taiwan
                [7 ]ISNI 0000 0001 0083 6092, GRID grid.254145.3, Department of Chinese Pharmaceutical Sciences and Chinese Medicine Resources, , China Medical University, ; Taichung, 404 Taiwan
                [8 ]ISNI 0000 0001 1957 0060, GRID grid.453140.7, Endemic Species Research Institute, , Council of Agriculture, ; Nantou, 552 Taiwan
                [9 ]ISNI 0000 0000 9476 5696, GRID grid.412019.f, Graduate Institute of Natural Products and Research Center for Natural Products & Drug Development, , Kaohsiung Medical University, ; Kaohsiung, 807 Taiwan
                [10 ]ISNI 0000 0004 0620 9374, GRID grid.412027.2, Department of Medical Research, , Kaohsiung Medical University Hospital, ; Kaohsiung, 807 Taiwan
                Author information
                http://orcid.org/0000-0002-1410-3516
                http://orcid.org/0000-0003-1900-2658
                Article
                Publisher ID: 33748
                DOI: 10.1038/s41598-018-33748-6
                PMC ID: 6193994
                PubMed ID: 30337630
                SO-VID: 86acab58-be89-45af-ad50-1696bf1c1bd7
                Copyright © © The Author(s) 2018
                License:

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

                History
                Date received : 16 March 2018
                Date accepted : 7 October 2018
                Categories
                Subject: Article
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                issue-copyright-statement © The Author(s) 2018

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