Ab initio calculation based solvent system selection in silico for counter-current chromatography: Separation of resibufogenin glycosylation products

In this study, a strategy based on COSMO-RS (Conductor-like Screening Model for Real Solvents) with a constrained optimization calculation was developed for ab initio calculation based solvent system selection in silico for counter-current chromatography. The separation of resibufogenin glycosylation products was selected as an example to show its practicability. The selected solvent system in silico gave the K values consistent with the experimentally measured data (RMSD=0.2861) and the glycosylation products, namely Resibufogenin-3-O- β -D-glucoside ( R-G ) and Resibufogenin-3-O- β -D-glucosyl (1→2)- β -D-glucoside ( R-2G ), were successfully separated by HSCCC.