Prediction of Enantioseparation of Econazole on the Cyclodextrin Derivatives as Chiral Selectors by Molecular Docking Approach

Dadan Hermawan; Cacu Cacu; Nurul Alif Septiorini; Ponco Iswanto; Uyi Sulaeman; Hassan Y Aboul-Enein

doi:10.2991/apr.k.220503.002

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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.220503.002 How 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: 10.2991/apr.k.220503.002 How to use a DOI?
Open Access: This is an open access article distributed under the CC BY-NC 4.0 license.

Cite this article

ris enw bib

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  -

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