Molecular Docking Study of Aloesin and Its Derivatives as Potential Antiaging Agents

DOI

10.2991/978-94-6463-112-8_28How to use a DOI?

Keywords

aloe gel extract; antiaging; collagenase; elastase; molecular docking; aloesin

Abstract

Aloe vera is a beneficial plant used for food supplements, cosmetics, and medicine for years. Currently, the popularity of herbal, cosmetic, foods, and beverages products containing aloe gel induce a big demand in the global market for aloe vera. Aloesin and its derivatives are chromone compounds found in aloe vera. This study aims to identify the binding affinity of aloesin, isoaloeresin D, and 7 methyl ether 2′ feruloylaloesin to show their anti-collagenase and anti-elastase activities. Bioinformatic studies to show the interaction of aloesin compounds with collagenase protein (PDB ID: 2Y6I) and elastase protein (PDB ID: 1BRU) were done using YASARA and PLANTS docking tools and visualized by Ligplot⁺ software. The acute toxicity of compounds was predicted using ProTox-II webserver. The result of this study revealed that interaction of collagenase protein with isoaloeresin D performed the lowest docking score (-87.3 ± 4.6). Meanwhile, the interaction of elastase protein with aloesin, isoaloeresin D, and 7 methyl ether 2′ feruloylaloesin shows similar docking scores i.e. -80.4 ± 2.2, -80.6 ± 1.7, and -81.2 ± 1.6 respectively. The affinity of isoaloeresin D and 7 methyl ether 2′ feruloylaloesin with elastase protein were higher compared to the native ligand, but not aloesin. While the affinity of all the aloesin derivatives used in this study with elastase protein were higher compared to the native ligand. The acute toxicity of aloesin and its derivatives were predicted at a similar level. Aloesin and its derivatives are potential to be used as active materials from aloe vera with antiaging effects, especially for anti-collagenase and anti-elastase activities.

Copyright

© 2023 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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TY  - CONF
AU  - Sri Handayani
AU  - Dwi Ni’maturrohmah
AU  - Anastasia W. Indrianingsih
AU  - Khoirun Nisa
AU  - Anjar Windarsih
AU  - Cici Darsih
AU  - Ardiba R. Sefrienda
AU  - Ade E. Suryani
AU  - Sari Haryanti
PY  - 2023
DA  - 2023/03/01
TI  - Molecular Docking Study of Aloesin and Its Derivatives as Potential Antiaging Agents
BT  - Proceedings of the 1st International Conference for Health Research – BRIN (ICHR 2022)
PB  - Atlantis Press
SP  - 288
EP  - 299
SN  - 2468-5739
UR  - https://doi.org/10.2991/978-94-6463-112-8_28
DO  - 10.2991/978-94-6463-112-8_28
ID  - Handayani2023
ER  -