Solvation and aggregation of heteroaromatic drugs in the Reline deep eutectic solvent – a combined molecular dynamics simulation and DFT study
Narges Karimi, Maryam Heydari Dokoohaki, Amin Reza Zolghadr, Axel Klein
Abstract
Computational analyses were carried out on solubilization of the heteroaromatic drugs allopurinol, losartan, and omeprazole in reline, a deep eutectic solvent (DES) composed of choline chloride/urea in 1 : 2 molar ratio.
Topics & Concepts
Molecular dynamicsSolvationDensity functional theoryDeep eutectic solventChemistryComputational chemistrySolventEutectic systemOrganic chemistryAlloyCrystallization and Solubility StudiesThermodynamic properties of mixturesAnalytical Chemistry and Chromatography