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 se-lection in silico for counter-current chromatography. The separation of resibufogenin glycosylation prod-ucts 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-beta-D-glucoside ( R-G ) and Resibufogenin-3-O-beta-D-glucosyl (1 -> 2)-beta- D-glucoside ( R-2G ), were successfully separated by HSCCC. (c) 2022 Elsevier B.V. All rights reserved.