Prediction of Enantioseparation of Econazole on the Cyclodextrin Derivatives as Chiral Selectors by Molecular Docking Approach
Authors
Dadan Hermawan1, *, Cacu Cacu1, Nurul Alif Septiorini1, Ponco Iswanto1, Uyi Sulaeman1, Hassan Y Aboul-Enein2
1Department of Chemistry, Faculty of Mathematics and Natural Science, Jenderal Soedirman University, Indonesia
2Department of Pharmaceutical and Medical Chemistry, Pharmaceutical and Drug Industries Research Division, National Research Centre (NRC), Dokki, Cairo, Egypt
*Corresponding author. Email: dadan.hermawan@unsoed.ac.id
Corresponding Author
Dadan Hermawan
Available Online 25 May 2022.
- DOI
- 10.2991/apr.k.220503.002How to use a DOI?
- Keywords
- Cyclodextrin; Enantioseparation; Econazole; Molecular docking
- Abstract
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.
- Copyright
- © 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 -