2026-10-13T20:56:44Z https://www.scidb.cn/oai

10.57760/sciencedb.45648 2026-08-07T11:03:46Z

2026-08-07 Chemical constituents of Acanthopanax trifoliatus roots guided by antioxidant and α-glucosidase inhibitory activities doi:10.57760/sciencedb.45648 en This dataset is constructed based on activity‑guided isolation experiments of Acanthopanax trifoliatus root. It comprehensively collects raw experimental data covering root extraction and isolation, structural identification, in‑vitro biological activities, and molecular docking of the Araliaceae plant Acanthopanax trifoliatus, filling the data gap regarding chemical constituents and hypoglycemic‑antioxidant activities of Acanthopanax trifoliatus root.Sample and pre‑processing dataset: The experimental medicinal material was dried roots of Acanthopanax trifoliatus (10.5 kg), collected in Jiangmen, Guangdong Province in October 2021. It includes process parameters of methanol cold‑soaking total extraction and fractional extraction with petroleum ether (ATR‑PE) and ethyl acetate (ATR‑EA), as well as mass records of extracts from each fraction (total methanol extract: 585.8 g; mass records of petroleum‑ether fraction and ethyl‑acetate fraction). It also contains fractionation data of gradient elution with 30 %/50 %/70 %/100 % methanol‑water system on D‑101 macroporous resin; elution conditions of normal‑phase and reversed‑phase silica gel, ODS, Sephadex LH‑20 and semi‑preparative HPLC; fraction codes (Fr1.1‑Fr4.15); and original records of isolation yields and retention times for 14 monomer compounds.Cytotoxicity dataset: Complete MTT assay data of rat insulinoma RIN‑m5F cells. It covers gradient concentration settings for ATR‑ME, ATR‑PE and ATR‑EA fractions, raw absorbance values at 570 nm measured by microplate reader, calculated cell viability, ANOVA P‑values, and raw quantitative data supporting Figure 1 bar chart, which verifies that the ethyl‑acetate fraction exhibits no cytotoxicity against pancreatic islet cells.Hypoglycemic activity dataset (α‑glucosidase inhibition): Using acarbose as positive control, this dataset records absorbance at 405 nm under gradient concentrations of three extracts and raw calculation data of enzyme inhibition rates, together with quantitative results for the inhibition‑rate bar chart in Figure 2. It includes experimentally‑determined IC₅₀ values of six bioactive monomers against the target enzyme (quercetin 0.45 μmol/L, caffeic acid 3.70 μmol/L, chlorogenic acid 4.54 μmol/L, etc.), as well as original calculation records of the inhibition‑rate formula.Antioxidant activity dataset: Full datasets of DPPH and ABTS radical‑scavenging assays. With ascorbic acid as positive control, raw absorbance at 517 nm / 405 nm and radical‑scavenging rates of samples at different concentrations are provided, alongside quantitative source data for the two antioxidant bar charts in Figure 3. The data directly demonstrate that the ethyl‑acetate fraction possesses markedly stronger antioxidant activity than other extraction fractions.Spectroscopic structural identification dataset for monomers: Exact molecular weights and molecular formulas from HR‑ESI‑MS for 14 isolated monomers; full ¹H NMR and ¹³C NMR chemical shifts, coupling constants and solvent conditions (CD₃OD, CDCl₃, (CD₃)₂CO); literature‑referenced identification evidence. Among them, icariside E4, 15α‑hydroxy‑ent‑kaur‑16‑en‑19‑oic acid and benzyl‑O‑D‑glucopyranoside are reported from Araliaceae for the first time; ten compounds including caffeic acid and naringin are isolated from Acanthopanax trifoliatus for the first time. Classification annotations of all structures (phenolic acids, flavonoids, lignans, sterols, diterpenes, aromatic glycosides) are also included.Molecular docking dataset: Binding energies between α‑glucosidase protein and six bioactive monomers; interaction patterns including hydrogen bonds, van der Waals forces and Pi‑type interactions; original 3D visualization files for Figure 5 molecular docking diagrams; records of interacting amino‑acid residues within binding pockets. The data validate the hypoglycemic mechanism of target compounds at the molecular level. Acanthopanax trifoliatus; chemical constituents; Molecular docking; α-glucosidase; antioxidant jiang mei ling Jiang Shiqin Chen Yang Darling Tan Hao Liu Xiangqian PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank