Dataset Information

GNPS - hypoglycemic and antibacterial diterpenoids in Eremophila rugosa

ABSTRACT: Spectral data and metadata for the puplication: "Polypharmacology-Labeled Molecular Networking: An Analytical Technology Workflow for Accelerated Identification of Multiple Bioactive Constituents in Complex Extracts" || Yong Zhao, Oliver Gericke, Tuo Li, Louise Kjaerulff, Kenneth T. Kongstad, Allison M. Heskes, Birger L. Moeller, Henrietta Venter, Sonia Coriani, Susan J. Semple, and Dan Staerk* || Bioassay data || Bioassay data includes anti-diabetic and anti-bacterial activity of microfractions from Eremophila rugosa crude leaf extract.The file "Erugosa_bioassay_data.txt" contains bioassay data. Collection of fractions are indicated with retention time: start and end of microfraction collection as well as average collection time. Anti-diabetic bioassays include alpha-glucosidase and PTP1B inhibition in percentage. Anti-microbial bioassays include S. epidermidis, S. aureus, S.aureus MRSA, E.faecium and E.faecium VRE growth inbition in percentage. For comparision, bioassay data was normalized to the largest value observed per assay. These values are indicated in additional columns. || UV data || UV absorbance was determined for wavelengths 210 nm and 280 nm at different retention time points. The file "Erugosa_UV_data.txt" contains UV data. || In silico dereplication through network annotation propagation(NAP) || The file "Erugosa_ISDB.tsv" was used within the NAP workflow on GNPS to achieve an enhanced chemical classification of the studied spectral dataset derived from Eremophila rugosa leaf extract. The file "Erugosa_ISDB.txt" contains the underlying SMILES strings and compound identifiers used to establish this spectral database. The majority of compound names with the identifier "Singab_#" relate to compounds described in Singab et al. 2013 chemical review [1], whereas "KU" compounds are presented within the manuscript. Other compound identifiers used in this study are: Zhao2019_Ebignoniiflora_# [2], BCFA_# [3], Tahtah_# [4], Wubshet_# [5], Bee_Mi_# [6], LK_Mi_# [7], Duke_Mi_# [8]. [1] Singab, A. N., Youssef, F. S., Ashour, M. L., and Wink, M. (2013). The genus Eremophila (Scrophulariaceae): an ethnobotanical, biological and phytochemical review. J. Pharm. Pharmacol. 65, 1239-1279. [2] Zhao, Y., Kjaerulff, L., Kongstad, K. T., Heskes, A. M., Moeller, B. L., and Staerk, D. (2019). 2(5H)-Furanone sesquiterpenes from Eremophila bignoniiflora: High-resolution inhibition profiling and PTP1B inhibitory activity. Phytochemistry 166, 112054. [3] Pedersen, H. A., Ndi, C., Semple, S. J., Buirchell, B., Moeller, B. L., and Staerk, D. (2020). PTP1B-Inhibiting Branched-Chain Fatty Acid Dimers from Eremophila oppositifolia subsp. angustifolia Identified by High-Resolution PTP1B Inhibition Profiling and HPLC-PDA-HRMS-SPE-NMR Analysis. J. Nat. Prod. [4] Tahtah, Y., Wubshet, S. G., Kongstad, K. T., Heskes, A. M., Pateraki, I., Moeller, B. L., et al. (2016). High-resolution PTP1B inhibition profiling combined with high-performance liquid chromatography-high-resolution mass spectrometry-solid-phase extraction-nuclear magnetic resonance spectroscopy: Proof-of-concept and antidiabetic constituents in crude extra. Fitoterapia 110, 52-58. [5] Wubshet, S. G., Tahtah, Y., Heskes, A. M., Kongstad, K. T., Pateraki, I., Hamberger, B., et al. (2016). Identification of PTP1B and a-Glucosidase Inhibitory Serrulatanes from Eremophila spp. by Combined use of Dual High-Resolution PTP1B and a-Glucosidase Inhibition Profiling and HPLC-HRMS-SPE-NMR. J. Nat. Prod. 79, 1063-1072. [6] Aminimoghadamfarouj, N., and Nematollahi, A. (2017). Structure Elucidation and Botanical Characterization of Diterpenes from a Specific Type of Bee Glue. Molecules 22, 1185. [7] Kjaerulff, L., Jensen, A. B. J., Ndi, C., Semple, S., Moeller, B. L., and Staerk, D. (2020). Isolation, structure elucidation and PTP1B inhibitory activity of serrulatane diterpenoids from the roots of Myoporum insulare. Phytochem. Lett. 39, 49-56. [8] Duke, C. C., Duke, R. K., and Tran, V. H. (2018). Medicinal use of serrulatane diterpenes. Available at: https://patents.google.com/patent/US20190282514A1/en

INSTRUMENT(S): micrOTOF II

ORGANISM(S): Eremophila Rugosa

SUBMITTER: Dan Staerk

PROVIDER: MSV000088442 | GNPS | Wed Nov 24 10:02:00 GMT 2021

REPOSITORIES: GNPS

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Publications

Polypharmacology-Labeled Molecular Networking: An Analytical Technology Workflow for Accelerated Identification of Multiple Bioactive Constituents in Complex Extracts.

Zhao Yong Y Gericke Oliver O Li Tuo T Kjaerulff Louise L Kongstad Kenneth T KT Heskes Allison Maree AM Møller Birger Lindberg BL Jørgensen Flemming Steen FS Venter Henrietta H Coriani Sonia S Semple Susan J SJ Staerk Dan D

Analytical chemistry 20230220 9

Discovery of sustainable and benign-by-design drugs to combat emerging health pandemics calls for new analytical technologies to explore the chemical and pharmacological properties of Nature's unique chemical space. Here, we present a new analytical technology workflow, polypharmacology-labeled molecular networking (PLMN), where merged positive and negative ionization tandem mass spectrometry-based molecular networking is linked with data from polypharmacological high-resolution inhibition profi ...[more]

PMID: 36802535

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