Water-soluble essential oil components of flowers of Paeonia × suffruticosa cultivars and in silico analysis with antidepressant targets

Abstract

The present study focused on water-soluble essential oil recovered from the hydrolate of ten Paeonia × suffruticosa cultivars. Thirty-seven components, mostly oxygenated compounds (94.6–99.6%), were detected by gas chromatography–mass spectrometry (GC-MS) and GC–flame ionisation detector (GC-FID). The geranic acid chemotype was discovered (in cultivar ‘Lan BaoShi’). Eight key oxygenated components were analysed in silico with antidepressant targets sodium-dependent serotonin transporter (SERT), 5-hydroxytryptamine receptor 1 A (5-HT1A), and monoamine oxidase type A (MAO-A). Geraniol, nerol, citronellol, and geranic acid presented superior docking properties. Phenylethyl alcohol and 1,3,5-trimethoxybenzene were also well docked. These molecules were bound to the active sites successfully (with partial occupancy in SERT). They might increase serotonin level or mimic its effect in central nervous system. (Z)-3-Hexen-1-ol and 1-hexanol showed weak binding. The in silico analysis revealed for the first time that the key water-soluble essential oil components of P. × suffruticosa potentially targeted antidepressant targets.

Graphical Abstract

Keywords:

• water-soluble essential oil
• Paeonia × suffruticosa
• geranic acid
• in silico
• ligand–target interaction
• antidepressant target

Disclosure statement

The authors declare no conflict of interest.

Additional information

Funding

This work was supported by Science and Technology Project of Henan Province (222102310376), Doctoral Start-up Foundation of HAUST (4020-13480039), and SRTP Project of HAUST (2022393).