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¹H and ¹³C-NMR data for novel meroterpenoids isolated from Arnebia euchroma (Royle) Johnst.

ABSTRACT: The data presented in this article are associated with the research article entitled " Meroterpenoids isolated from Arnebia euchroma (Royle) Johnst. and their cytotoxic activity in human hepatocellular carcinoma cells " [1]. The aim of this data was to provide the 1D-NMR spectrum of novel meroterpenoids from Arnebia euchroma (Royle) Johnst.

SUBMITTER: Wang Y

PROVIDER: S-EPMC6488754 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

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1H and 13C-NMR data for novel meroterpenoids isolated from Arnebia euchroma (Royle) Johnst.

Wang Yang Y Zhu Yuzhen Y Xiao Lingyun L Ge Lanlan L Wu Xin X Wu Weigang W Wan Haoqiang H Zhang Keda K Li Jiemei J Zhou Boping B Tian Jun J Zeng Xiaobin X

Data in brief 20190409

The data presented in this article are associated with the research article entitled " Meroterpenoids isolated from Arnebia euchroma (Royle) Johnst. and their cytotoxic activity in human hepatocellular carcinoma cells " [1]. The aim of this data was to provide the 1D-NMR spectrum of novel meroterpenoids from Arnebia euchroma (Royle) Johnst. ...[more]

PMID: 31061856

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Project description:BACKGROUND:Geranyl pyrophosphate (GPP) and p-hydroxybenzoate (PHB) are the basic precursors involved in shikonins biosynthesis. GPP is derived from mevalonate (MVA) and/or 2-C-methyl-D-erythritol 4-phosphate (MEP) pathway(s), depending upon the metabolite and the plant system under consideration. PHB, however, is synthesized by only phenylpropanoid (PP) pathway. GPP and PHB are central moieties to yield shikonins through the synthesis of m-geranyl-p-hydroxybenzoate (GHB). Enzyme p-hydroxybenzoate-m-geranyltransferase (PGT) catalyses the coupling of GPP and PHB to yield GHB. The present research was carried out in shikonins yielding plant arnebia [Arnebia euchroma (Royle) Johnston], wherein no molecular work has been reported so far. The objective of the work was to identify the preferred GPP synthesizing pathway for shikonins biosynthesis, and to determine the regulatory genes involved in the biosynthesis of GPP, PHB and GHB. RESULTS:A cell suspension culture-based, low and high shikonins production systems were developed to facilitate pathway identification and finding the regulatory gene. Studies with mevinolin and fosmidomycin, inhibitors of MVA and MEP pathway, respectively suggested MVA as a preferred route of GPP supply for shikonins biosynthesis in arnebia. Accordingly, genes of MVA pathway (eight genes), PP pathway (three genes), and GHB biosynthesis were cloned. Expression studies showed down-regulation of all the genes in response to mevinolin treatment, whereas gene expression was not influenced by fosmidomycin. Expression of all the twelve genes vis-à-vis shikonins content in low and high shikonins production system, over a period of twelve days at frequent intervals, identified critical genes of shikonins biosynthesis in arnebia. CONCLUSION:A positive correlation between shikonins content and expression of 3-hydroxy-3-methylglutaryl-CoA reductase (AeHMGR) and AePGT suggested critical role played by these genes in shikonins biosynthesis. Higher expression of genes of PP pathway was a general feature for higher shikonins biosynthesis.

Project description:BackgroundArnebia euchroma (A. euchroma) is a traditional Chinese medicine (TCM) used for the treatment of blood diseases including leukemia. In recent years, many studies have been conducted on the anti-tumor effect of shikonin and its derivatives, the major active components of A. euchroma. However, the underlying mechanism of action (MoA) for all the components of A. euchroma on leukemia has not been explored systematically.MethodsIn this study, we analyzed the MoA of A. euchroma on leukemia via network pharmacology approach. Firstly, the chemical components and their concentrations in A. euchroma as well as leukemia-related targets were collected. Next, we predicted compound-target interactions (CTIs) with our balanced substructure-drug-target network-based inference (bSDTNBI) method. The known and predicted targets of A. euchroma and leukemia-related targets were merged together to construct A. euchroma-leukemia protein-protein interactions (PPIs) network. Then, weighted compound-target bipartite network was constructed according to combination of eight central attributes with concentration information through Cytoscape. Additionally, molecular docking simulation was performed to calculate whether the components and predicted targets have interactions or not.ResultsA total of 65 components of A. euchroma were obtained and 27 of them with concentration information, which were involved in 157 targets and 779 compound-target interactions (CTIs). Following the calculation of eight central attributes of targets in A. euchroma-leukemia PPI network, 37 targets with all central attributes greater than the median values were selected to construct the weighted compound-target bipartite network and do the KEGG pathway analysis. We found that A. euchroma candidate targets were significantly associated with several apoptosis and inflammation-related biological pathways, such as MAPK signaling, PI3K-Akt signaling, IL-17 signaling, and T cell receptor signaling pathways. Moreover, molecular docking simulation demonstrated that there were eight pairs of predicted CTIs had the strong binding free energy.ConclusionsThis study deciphered that the efficacy of A. euchroma in the treatment of leukemia might be attributed to 10 targets and 14 components, which were associated with inhibiting leukemia cell survival and inducing apoptosis, relieving inflammatory environment and inhibiting angiogenesis.

Dataset Information

¹H and ¹³C-NMR data for novel meroterpenoids isolated from Arnebia euchroma (Royle) Johnst.

Publications

<sup>1</sup>H and <sup>13</sup>C-NMR data for novel meroterpenoids isolated from <i>Arnebia euchroma</i> (Royle) Johnst.

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