Molecular docking approach for prediction of enantioseparation of miconazole using cyclodextrin derivatives as chiral selector

Enantioseparation of miconazole has been successfully predicted based on the molecular docking approach using cyclodextrin derivatives such as sulfated-β-cyclodextrin (S-β-CD), hydroxypropyl-β-cyclodextrin (HP-β-CD) and hydroxypropyl-γ-cyclodextrin (HP-γ-CD) as chiral selectors. Molecular docking was performed using AutoDock Vina software and the root mean square deviation (RMSD) was calculated using PyMol software. Molecular docking shows that R- Miconazole forms more stable interaction with all cyclodextrin derivatives than S-Miconazole forms, suggesting that S- miconazole will be eluted earlier than R-miconazole. Tn addition, the stability level of cyclodextrin derivatives as chiral selector was HP-β-CD > S-β-CD > HP-γ-CD.