Profiling the Bioactive Odorants in Agarwood Essential Oils From Two Germplasms of <i>Aquilaria sinensis</i> Trees by Integrating Chemical Analysis With Bioinformatics

ABSTRACT Agarwood essential oil (AEO) maintains aromatherapeutic effects of antidepression and alleviating anxiety and insomnia. To target the bioactive compounds in agarwood essential oil (AEO) for the aroma and aromatherapy, the odorants analysis integrating with bioinformatics was applied. The key odorants of AEOs originated from Qi‐Nan and ordinary germplasm of Aquilaria sinensis trees were tentatively identified and compared by headspace solid‐phase microextraction gas‐olfactometry‐mass spectrometry (HS‐SPME‐GC‐O‐MS) coupled with aroma extraction dilution analysis (AEDA). Thirteen key odorants including benzaldehyde, α‐guaiene, benzylactone, γ‐selinene, et al. were identified with FD &gt; 243 in all AEO samples. Molecular docking of the key odorants with olfactory receptors (OR) was performed. Twenty‐nine odorants from AEOs with 23 therapeutical targets for insomnia, anxiety and depression were screened by intersection of the target genes from Traditional Chinese Medicine System Pharmacology Database and Analysis Platform (TCMSP), PubChem and MalaCards. The screened genes mostly mediated multiple neurotransmitter signal pathways. α‐selinene, β‐selinene and γ‐selinene acted both as the key odorants and bioactive components for aromatherapy of insomnia, anxiety and depression. The study provides proofs for the application of AEO in aromatherapy by interdisciplinary approaches firstly, which will also favour similar researches of other plant EOs.