Abstract: The molecular docking techniques were used for predicting the interactions of two chromatographic stationary phase proteins with four pairs of chiral compounds, respectively. The results showed that the order of predicted binding free energies(ΔG) were consistent with the experimental order of chromatographic elution peaks(R-(+) and S-(-) type). Furthermore, the order of the absolute value of binding free energies difference(Δ(ΔG)) of the enantiomers (R-(+) and S-(-) type) were consistent with the experimental separation factor(α). These suggest that the capability protein to identify different chiral compounds and the elution order of compounds (R-(+) and S-(-) type) could be reflected by molecular docking.

Key words: Protein Stationary Phase, enantioseparation, Enantiomers, molecular docking