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.
Competing Interests: Declaration of Competing Interest We declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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