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

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.