Prediction of Enantioseparation of Econazole on the Cyclodextrin Derivatives as Chiral Selectors by Molecular Docking Approach
- 10.2991/apr.k.220503.002How to use a DOI?
- Cyclodextrin; Enantioseparation; Econazole; Molecular docking
Molecular docking approach has been successfully developed for prediction of enantioseparation of econazole on the cyclodextrin derivatives namely sulfated-β-cyclodextrin (S-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-Econazole forms more stable interaction with all cyclodextrin derivatives than S-Econazole forms, suggesting that S-econazole will be eluted earlier than R-econazole. In addition, the stability level of cyclodextrin derivatives as chiral selectors was S-β-CD > HP-γ-CD.
- © 2022 The Authors. Published by Atlantis Press International B.V.
- Open Access
- This is an open access article distributed under the CC BY-NC 4.0 license.
Cite this article
TY - CONF AU - Dadan Hermawan AU - Cacu Cacu AU - Nurul Alif Septiorini AU - Ponco Iswanto AU - Uyi Sulaeman AU - Hassan Y Aboul-Enein PY - 2022 DA - 2022/05/25 TI - Prediction of Enantioseparation of Econazole on the Cyclodextrin Derivatives as Chiral Selectors by Molecular Docking Approach BT - Proceedings of the Soedirman International Conference on Mathematics and Applied Sciences (SICOMAS 2021) PB - Atlantis Press SP - 6 EP - 11 SN - 2352-541X UR - https://doi.org/10.2991/apr.k.220503.002 DO - 10.2991/apr.k.220503.002 ID - Hermawan2022 ER -