Vasodilatory constituents of essential oil from Nardostachys jatamansi DC.: Virtual screening, experimental validation and the potential molecular mechanisms

[Display omitted] •The GC–MS spectrum-vasodilatory effect relationship was analyzed for EONJ.•NOS3 and PTGS2 may be the crucial targets for EONJ against hypertension.•EONJ may act on the lipid and atherosclerosis signaling and PI3K-AKT pathways.•Patchouli alcohol significantly relaxed the vasoconstriction induced by U46619. Recent studies have demonstrated that the essential oil of Nardostachys jatamansi (EONJ) has potential health benefits, such as reducing blood pressure, protecting the heart, and relaxing blood vessels. However, the active constituents and the underlying molecular mechanisms are still unclear. In this study, we utilized GC–MS to identify the chemical constituents of EONJ and tested its vasodilatory effects on constricted isolated thoracic aorta rings from mice. We then combined network pharmacology with spectrum-effect relationship approaches to select potential marker ingredients and uncover the possible vascular protective mechanism of EONJ. Among the four main chemicals screened in this work, β-maaliene and patchouli alcohol exhibited varying levels of vasodilatory effects on isolated, constricted thoracic aortic rings. Bioinformatics and network pharmacology analyses revealed that EONJ's primary biological regulation targets were NOS3 and PTGS2. Moreover, EONJ may exert its vasodilatory effects by modulating lipid and atherosclerosis and the PI3K-AKT signaling pathways. This study provides the first report on the vasodilatory effects and possible molecular mechanisms of EONJ. The findings may serve as a reference for quality evaluation, identification of bioactive markers, and future applications of EONJ in the prevention and treatment of vascular and cardiac diseases.