Proceedings of the Soedirman International Conference on Mathematics and Applied Sciences (SICOMAS 2021)

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
https://doi.org/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.

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Volume Title
Proceedings of the Soedirman International Conference on Mathematics and Applied Sciences (SICOMAS 2021)
Series
Advances in Physics Research
Publication Date
25 May 2022
ISBN
978-94-6239-579-4
ISSN
2352-541X
DOI
https://doi.org/10.2991/apr.k.220503.002How to use a DOI?
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  - https://doi.org/10.2991/apr.k.220503.002
ID  - Hermawan2022
ER  -