Interaction of Hydrated Ionic Liquids with Biomolecules a Theoretical Study

Project´s leader: Babak Minofar (minofar@nh.cas.cz)

Project´s assistant:  Meysam Aryafard (meysam.aryafard@gmail.com)

Project´s aim:

The objective of this project is to study theoretically the interaction of aqueous solutions of ionic liquids with biologically related compounds in order to understand their roles in drug delivery, bio-catalysis, protein folding and protein crystallization.

Short annotation:

Ionic liquids (ILs) are organic salts which have liquid property at room temperature with many interesting and characteristic properties such as low vapor pressure, low volatility and stability which make them to be known as environment-friendly or green solvents. These properties of ILs make them to be used in many biological and chemical reactions therefore they are used in many research and industrial applications from chemical industries to pharmaceuticals and food industries.

Understanding the mechanism of ion associated pharmaceutically active ionic liquids with membranes can bring crucial information for the transport process of pharmaceutical active salts across the membrane. Transport process of compound such as ions or substrates through biologically related membranes or nanopores is very important in biological systems.

In order to use ILs for pharmaceuticals as potential future drugs understanding their mechanism of toxicity the physical and biological interactions between cells must be carefully studied both experimentally and theoretically. In this study the interactions of hydrated ILs with different biomolecules such as small peptides, DNA and enzymes will be studied by molecular dynamics (MD) simulations.