Simulation of ion-associated bioactive ionic liquids in aqueous solutions with molecular dynamic simulations

Operation co-funded by EU cohesion policy (European Social Fund (ESF)) under the programme EU Structural Funds Investments - LT - ERDF/ESF/CF/YEI (2014LT16MAOP001), managing authority: Finansų ministerija. The source names no beneficiary for this operation. Location: Vilnius County (NUTS LT011); Lithuania. Budget: total eligible expenditure EUR 1,770.14; EU co-financing EUR 1,770.14 (co-financing rate 100%), as stated by the source. Runs 2021-07-05 to 2021-08-31. Source: Kohesio, EU cohesion policy projects managed by national and regional authorities (not CORDIS); selected because its summary names quantum technology. Summary from Kohesio (English machine translation by the source): Hydroxycinamonic acids and their derivatives are products of secondary metabolism of plants. These chemical compounds are intensively studied for their bioactivity, because they have anti-inflammatory, anti-microbial and antioxidant properties and inhibit the action of collagenase and melanogenesis processes. In addition, hydroxycinamonic acids have a therapeutic effect in the treatment of diseases such as diabetes, Alchaimer’s disease or depression. Hydroxycinamonic acids are involved in biochemical processes in human skin, therefore they are popular ingredients in cosmetic products with antioxidant function, protecting the skin from UV radiation and helping to maintain its elasticity. However, the wider use of hydroxycinamonic acids in therapy and cosmetology is severely limited by their low water solubility. This year, work was published in the scientific press to synthesise bioactive ionic fluids consisting of choline cationic and hydroxycinamonic acid conjugated bases. Since hydroxycinamonic acids are deprotonated in these ionic fluids, ionic liquids have a water solubility of at least 1000 times greater than normal hydroxycinamic acids. In order to understand in more detail how water modulates the properties of ionic fluid, including its pharmacological action, it is necessary to better understand the processes of ion association in mixtures and solutions of ionic liquids and water. The aim of this project is to study the mods of the association of choline cation and para-couma acid anion in aqueous solutions using quantum chemistry techniques and classical molecular dynamic simulations. A more detailed understanding of the intermolecular structure of ionic aqueous solutions of choline-hydroxycinamonic acids is important in order to understand and improve the pharmaceutical applications of these substances.

Original source.

Source: Kohesio (EU cohesion policy projects), European Commission, Directorate-General for Regional and Urban Policy (DG REGIO). Retrieved 2026-10-21. Licence: CC0 1.0 (Cohesion Open Data Platform, dataset 2014-2020 Kohesio projects). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: public domain dedication (CC0 1.0).

AI-assisted summary: The operation, co-funded by the EU, focuses on the simulation of bioactive ionic liquids in aqueous solutions, specifically studying hydroxycinamonic acids for their bioactivity and therapeutic effects. It took place in Vilnius County, Lithuania, from July 5 to August 31, 2021. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.