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关于离子液体细胞毒性的综合数据集。

A comprehensive dataset on cytotoxicity of ionic liquids.

作者信息

Arakelyan Liana A, Arkhipova Daria M, Seitkalieva Marina M, Vavina Anna V, Sahharova Liliya T, Kurbanalieva Saniyat K, Posvyatenko Alexandra V, Egorova Ksenia S, Ananikov Valentine P

机构信息

Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospekt 47, Moscow, 119991, Russia.

Dmitry Rogachev National Medical Research Center of Pediatric Hematology, Oncology and Immunology, Ministry of Health of Russian Federation, Moscow, 117198, Russia.

出版信息

Sci Data. 2024 Dec 18;11(1):1379. doi: 10.1038/s41597-024-04190-3.


DOI:10.1038/s41597-024-04190-3
PMID:39695170
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11655836/
Abstract

Ionic liquids (ILs) are structurally tunable salts with applications ranging from chemical synthesis to batteries, novel materials and medicine. Despite their potential, the toxicity of ILs poses significant environmental and biological challenges. This study introduces a comprehensive dataset of cytotoxicity of 1227 ILs, compiled from 151 research papers and encompassing 3837 data entries. For each entry, the following information is provided: substance name, empirical formula, CAS, SMILES, molecular weight, cytotoxicity value, details on the experimental setup (incubation time, cell line, assay used, etc.), and reference to the original publication. This dataset can be used for deriving structure‒activity relationships and establishing the major structural elements that govern the cytotoxic effects of ILs on eukaryotic cells. The dataset is available freely to all researchers.

摘要

离子液体(ILs)是结构可调节的盐类,其应用范围涵盖从化学合成到电池、新型材料和医学等领域。尽管具有潜力,但离子液体的毒性给环境和生物带来了重大挑战。本研究引入了一个包含1227种离子液体细胞毒性的综合数据集,该数据集由151篇研究论文汇编而成,涵盖3837个数据条目。对于每个条目,提供了以下信息:物质名称、经验式、化学物质登记号(CAS)、简化分子线性输入规范(SMILES)、分子量、细胞毒性值、实验设置细节(孵育时间、细胞系、所用检测方法等)以及原始出版物的参考文献。该数据集可供所有研究人员免费使用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/9856f67ad03a/41597_2024_4190_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/885a4e2bd679/41597_2024_4190_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/8c75acb0f815/41597_2024_4190_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/0d7513b50c1a/41597_2024_4190_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/fe6a79021397/41597_2024_4190_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/a5250b99ab19/41597_2024_4190_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/2fdad0a084a3/41597_2024_4190_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/9856f67ad03a/41597_2024_4190_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/885a4e2bd679/41597_2024_4190_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/8c75acb0f815/41597_2024_4190_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/0d7513b50c1a/41597_2024_4190_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/fe6a79021397/41597_2024_4190_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/a5250b99ab19/41597_2024_4190_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/2fdad0a084a3/41597_2024_4190_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1519/11655836/9856f67ad03a/41597_2024_4190_Fig7_HTML.jpg

相似文献

[1]
A comprehensive dataset on cytotoxicity of ionic liquids.

Sci Data. 2024-12-18

[2]
The mode of toxic action of ionic liquids: Narrowing down possibilities using high-throughput, in vitro cell-based bioassays.

Environ Int. 2024-11

[3]
Ionic Liquid-Like Pharmaceutical Ingredients and Applications of Ionic Liquids in Medicinal Chemistry: Development, Status and Prospects.

Curr Med Chem. 2019

[4]
Effects of cationic head group structure on cytotoxicity and mitochondrial actions of amphiphilic ionic liquids.

Food Chem Toxicol. 2024-1

[5]
Quantitative structure-toxicity relationship models for predication of toxicity of ionic liquids toward leukemia rat cell line IPC-81 based on index of ideality of correlation.

Toxicol Mech Methods. 2022-5

[6]
Quantitative structure-activity relationship (QSAR) prediction of (eco)toxicity of short aliphatic protic ionic liquids.

Ecotoxicol Environ Saf. 2015-2-27

[7]
Chemoinformatics profiling of ionic liquids--automatic and chemically interpretable cytotoxicity profiling, virtual screening, and cytotoxicophore identification.

Toxicol Sci. 2013-9-25

[8]
In vitro cytotoxicity assessment of monocationic and dicationic pyridinium-based ionic liquids on HeLa, MCF-7, BGM and EA.hy926 cell lines.

J Hazard Mater. 2020-3-5

[9]
Correlation between Ionic Liquid Cytotoxicity and Liposome-Ionic Liquid Interactions.

Chemistry. 2018-2-21

[10]
Interaction of Ionic Liquids with a Lipid Bilayer: A Biophysical Study of Ionic Liquid Cytotoxicity.

J Phys Chem B. 2016-3-17

引用本文的文献

[1]
A convergence of synthesis and antimicrobial research: imidazolium based dicationic ionic liquids.

BMC Chem. 2025-7-23

[2]
Exploring the Biological Activities of Ionic Liquids and Their Potential to Develop Novel Vaccine Adjuvants.

Vaccines (Basel). 2025-3-28

[3]
Extraction of Curcuminoids and Carvacrol with Biobased Ionic Liquids-Evaluation of Anti-Cancer Properties of Curcuminoid Extracts.

Molecules. 2025-3-6

[4]
Ionic Liquids as Starch Plasticizers: The State of the Art.

Molecules. 2025-2-24

本文引用的文献

[1]
Sustainable combination of ionic liquid and deep eutectic solvent for protecting and preserving of the protein structure: The synergistic interaction of enzymes and eco-friendly hybrid ionic fluids.

Int J Biol Macromol. 2024-5

[2]
Mechanisms of Biological Effects of Ionic Liquids: From Single Cells to Multicellular Organisms.

Chem Rev. 2024-4-24

[3]
Unexpected Energy Applications of Ionic Liquids.

Adv Mater. 2024-6

[4]
Ionic liquids meet lipid bilayers: a state-of-the-art review.

Biophys Rev. 2024-1-2

[5]
Ionic Liquids: New Forms of Active Pharmaceutical Ingredients with Unique, Tunable Properties.

Chem Rev. 2023-10-25

[6]
PubChem 2023 update.

Nucleic Acids Res. 2023-1-6

[7]
Recent Advances in Ionic Liquids in Biomedicine.

Adv Sci (Weinh). 2021-9

[8]
A review on machine learning algorithms for the ionic liquid chemical space.

Chem Sci. 2021-5-6

[9]
Bridging the Synthesis Gap: Ionic Liquids Enable Solvent-Mediated Reaction in Vapor-Phase Deposition.

ACS Nano. 2021-2-23

[10]
Ionic liquids: prospects for nucleic acid handling and delivery.

Nucleic Acids Res. 2021-2-22

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