A comprehensive dataset on cytotoxicity of ionic liquids.

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.

Build-a-Bio-Strip: An Online Platform for Rapid Toxicity Assessment in Chemical Synthesis.

The increasing need to understand and control the environmental impact of chemical processes has revealed the challenge in efficient evaluation of toxicity of the vast number of chemical compounds and their varying effects on biological systems. In this study, we introduce "Build-a-bio-Strip", a novel online service designed to carry out a quick initial analysis of the toxic impact of chemical processes. This platform enables users to automatically generate toxicity characteristics of chemical reactions using their own data on cytotoxicity or median lethal doses of the substances involved or computational predictions based on SMILES strings.

Mechanisms of cytotoxicity in six classes of ionic liquids: Evaluating cell cycle impact and genotoxic and apoptotic effects.

Ionic liquids (ILs), earlier praised for their eco-friendliness, have emerged as key chemicals in advancing green chemistry, catalysis, solvent development, and more. However, the discovery of their notable toxicity has led to a controversial reputation of ILs and has shifted the research landscape towards understanding their biological impacts. The present study examines the mechanism of cytotoxicity of 32 ILs across six classes, highlighting their effects on the cell cycle of the Jurkat cell line.

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

The review presents a detailed discussion of the evolving field studying interactions between ionic liquids (ILs) and biological systems. Originating from molten salt electrolytes to present multiapplication substances, ILs have found usage across various fields due to their exceptional physicochemical properties, including excellent tunability. However, their interactions with biological systems and potential influence on living organisms remain largely unexplored.

Fast evaluation of the safety of chemical reactions using cytotoxicity potentials and bio-Strips.

We introduce new quantitative environmental metrics - "cytotoxicity potentials" - which can be used for the preliminary evaluation of the safety of chemical reactions from the viewpoint of the cytotoxicity of their components. We also elaborate the concept of bio-Profiles to be employed for fast estimation of the potential environmental dangers of chemical processes by (1) including the common cytotoxicity scale for all routes of synthesis of a particular product and (2) proposing a novel, more compact representation of the bio-Profiles themselves in the form of bio-Strips. These improvements allow direct comparisons of various synthetic routes for a particular target product, thus providing faster assessment of the reactions in question from the viewpoint of their "overall cytotoxicity".

Examining the diversity of structural motifs in fungal glycome.

In this paper, we present the results of a systematic statistical analysis of the fungal glycome in comparison with the prokaryotic and protistal glycomes as described in the scientific literature and presented in the Carbohydrate Structure Database (CSDB). The monomeric and dimeric compositions of glycans, their non-carbohydrate modifications, glycosidic linkages, sizes of structures, branching degree and net charge are assessed. The obtained information can help elucidating carbohydrate molecular markers for various fungal classes which, in its turn, can be demanded for the development of diagnostic tools and carbohydrate-based vaccines against pathogenic fungi.

Source files of the Carbohydrate Structure Database: the way to sophisticated analysis of natural glycans.

The Carbohydrate Structure Database (CSDB, http://csdb.glycoscience.ru/ ) is a free curated repository storing various data on glycans of bacterial, fungal and plant origins.

Quaternary Ammonium Compounds (QACs) and Ionic Liquids (ILs) as Biocides: From Simple Antiseptics to Tunable Antimicrobials.

Quaternary ammonium compounds (QACs) belong to a well-known class of cationic biocides with a broad spectrum of antimicrobial activity. They are used as essential components in surfactants, personal hygiene products, cosmetics, softeners, dyes, biological dyes, antiseptics, and disinfectants. Simple but varied in their structure, QACs are divided into several subclasses: Mono-, bis-, multi-, and poly-derivatives.

Ionic liquids: prospects for nucleic acid handling and delivery.

Operations with nucleic acids are among the main means of studying the mechanisms of gene function and developing novel methods of molecular medicine and gene therapy. These endeavours usually imply the necessity of nucleic acid storage and delivery into eukaryotic cells. In spite of diversity of the existing dedicated techniques, all of them have their limitations.

CSDB_GT, a curated glycosyltransferase database with close-to-full coverage on three most studied nonanimal species.

We report the accomplishment of the first stage of the development of a novel manually curated database on glycosyltransferase (GT) activities, CSDB_GT. CSDB_GT (http://csdb.glycoscience.

Introducing tox-Profiles of Chemical Reactions.

In this Essay, we present a critical analysis of two common practices in modern chemistry-that is, of using speculations about the "greenness" and "nontoxicity" of developed synthesis procedures and of a priori labelling various compounds derived from natural sources as being environmentally safe. We note that every organic molecule that contains functional groups should be biologically active. Thus, analysis of the particular greenness and the potential environmental impact of a given chemical process should account for the biological activity of all its components in a measureable (rather than empirical) way.

New Features of Carbohydrate Structure Database Notation (CSDB Linear), As Compared to Other Carbohydrate Notations.

The CSDB Linear notation for carbohydrate sequences utilized in the Carbohydrate Structure Database (CSDB) has been improved to meet modern requirements in glycoinformatics. The new features include: the possibility to combine repeating and nonrepeating moieties in one structure; support of carbon-carbon bonds; and usage of SMILES encodings for unambiguous chemical description of glycan structures, including aglycons and atypical components. The new capabilities of CSDB Linear, together with the older ones, allow efficient detection of errors in CSDB and, at the same time, ensure the absence of informatic problems common for human-readable notations.

Evaluation of phytotoxicity and cytotoxicity of industrial catalyst components (Fe, Cu, Ni, Rh and Pd): A case of lethal toxicity of a rhodium salt in terrestrial plants.

Until recently, chemical derivatives of platinum group metals have not been in a systematic direct contact with living organisms. The situation has changed dramatically due to anthropogenic activity, which has led to significant redistribution of these metals in the biosphere. Millions of modern cars are equipped with automotive catalytic converters, which contain rhodium, palladium and platinum as active elements.

Expanding CSDB_GT glycosyltransferase database with Escherichia coli.

In 2017, we reported a new database on glycosyltransferase (GT) activities, CSDB_GT (http://csdb.glycoscience.ru/gt.

Glycoinformatics: Bridging Isolated Islands in the Sea of Data.

Glycoinformatics is an actively developing scientific discipline, which provides scientists with the means of access to the data on natural glycans and with various tools of their processing. However, the informatization of glycomics has a long way to go before catching up with genomics and proteomics. In this Viewpoint, we review the current situation in glycoinformatics and discuss its achievements and shortcomings, emphasizing the major drawbacks: the lack of recognized standards, protocols, data indices and tools, and the informational isolation of the existing projects.

"Solvent-in-salt" systems for design of new materials in chemistry, biology and energy research.

Inorganic and organic "solvent-in-salt" (SIS) systems have been known for decades but have attracted significant attention only recently. Molten salt hydrates/solvates have been successfully employed as non-flammable, benign electrolytes in rechargeable lithium-ion batteries leading to a revolution in battery development and design. SIS with organic components (for example, ionic liquids containing small amounts of water) demonstrate remarkable thermal stability and tunability, and present a class of admittedly safer electrolytes, in comparison with traditional organic solvents.

Ionic liquids in whole-cell biocatalysis: a compromise between toxicity and efficiency.

Comparison of chemical catalysis by metal complexes, enzymatic catalysis and whole-cell biocatalysis shows well-addressed advantages of the latter approach. However, a critical limitation in the practical applications originates from the high sensitivity of microorganisms to the toxic effects of organic solvents. In the present review, we consider toxic solvent properties of ionic liquid/water systems towards the development of efficient applications in practical organic transformations.

Facile Chemical Access to Biologically Active Norcantharidin Derivatives from Biomass.

Reductive amination of 2,5-diformylfuran (DFF) was used to implement the transition from bio-derived 5-hydroxymethylfurfural (HMF) to pharmaceuticals. The synthesized bis(aminomethyl)furans were utilized as building blocks for the construction of new derivatives with structural cores of naturally occurring biologically active compounds. Using the one-pot procedure, which included the Diels-Alder reaction followed by hydrogenation of the double bond, bio-derived analogues of the anticancer drug norcantharidin were obtained.

Investigation of Cytotoxic Activity of Mitoxantrone at the Individual Cell Level by Using Ionic-Liquid-Tag-Enhanced Mass Spectrometry.

A novel mitoxantrone conjugate was synthesized by coupling mitoxantrone with ionic liquid tags, and cytotoxic behavior of the designed conjugate was studied in normal and cancer cell lines. The synthesized mitoxantrone conjugate was oil at physiological temperatures and demonstrated high aqueous solubility. Sensitivity of electrospray ionization mass spectrometry (ESI-MS) to the mitoxantrone conjugate was improved by an order of magnitude, in comparison with original mitoxantrone dihydrochloride.

Biological Activity of Ionic Liquids and Their Application in Pharmaceutics and Medicine.

Ionic liquids are remarkable chemical compounds, which find applications in many areas of modern science. Because of their highly tunable nature and exceptional properties, ionic liquids have become essential players in the fields of synthesis and catalysis, extraction, electrochemistry, analytics, biotechnology, etc. Apart from physical and chemical features of ionic liquids, their high biological activity has been attracting significant attention from biochemists, ecologists, and medical scientists.

CSDB_GT: a new curated database on glycosyltransferases.

Glycosyltransferases (GTs) are carbohydrate-active enzymes (CAZy) involved in the synthesis of natural glycan structures. The application of CAZy is highly demanded in biotechnology and pharmaceutics. However, it is being hindered by the lack of high-quality and comprehensive repositories of the research data accumulated so far.

Which Metals are Green for Catalysis? Comparison of the Toxicities of Ni, Cu, Fe, Pd, Pt, Rh, and Au Salts.

Environmental profiles for the selected metals were compiled on the basis of available data on their biological activities. Analysis of the profiles suggests that the concept of toxic heavy metals and safe nontoxic alternatives based on lighter metals should be re-evaluated. Comparison of the toxicological data indicates that palladium, platinum, and gold compounds, often considered heavy and toxic, may in fact be not so dangerous, whereas complexes of nickel and copper, typically assumed to be green and sustainable alternatives, may possess significant toxicities, which is also greatly affected by the solubility in water and biological fluids.

Cytotoxic Activity of Salicylic Acid-Containing Drug Models with Ionic and Covalent Binding.

Three different types of drug delivery platforms based on imidazolium ionic liquids (ILs) were synthesized in high preparative yields, namely, the models involving (i) ionic binding of drug and IL; (ii) covalent binding of drug and IL; and (iii) dual binding using both ionic and covalent approaches. Seven ionic liquids containing salicylic acid (SA-ILs) in the cation or/and in the anion were prepared, and their cytotoxicity toward the human cell lines CaCo-2 (colorectal adenocarcinoma) and 3215 LS (normal fibroblasts) was evaluated. Cytotoxicity of SA-ILs was significantly higher than that of conventional imidazolium-based ILs and was comparable to the pure salicylic acid.

Bacterial, plant, and fungal carbohydrate structure databases: daily usage.

Natural carbohydrates play important roles in living systems and therefore are used as diagnostic and therapeutic targets. The main goal of glycomics is systematization of carbohydrates and elucidation of their role in human health and disease. The amount of information on natural carbohydrates accumulates rapidly, but scientists still lack databases and computer-assisted tools needed for orientation in the glycomic information space.