Aim: Aromatherapy products, hydrosol beverages and distillates containing essential oils
are widely used for cardiovascular conditions. Investigation of the possible activity of their major
constituents with the cardiovascular-related receptors may lead to developing new therapeutics. It
also may prevent unwanted side effects and drug-herb interactions.
Materials and Methods: A list of 243 volatile molecules (mainly monoterpene and sesquiterpene)
was prepared from a literature survey in Scopus and PubMed (2000-2019) on hydrosols and essential
oils which are used for Cardiovascular Diseases (CVD) and its risk factors (diabetes mellitus and hyperlipidemia).
The PDB files of the receptors (229 native PDB files) included alpha-glucosidase, angiotensin-
converting enzymes, beta-2 adrenergic receptor, glucocorticoid, HMG-CoA reductase, insulin,
mineralocorticoid, potassium channel receptors and peroxisome proliferator-activated receptoralpha,
were downloaded from Protein Data Bank. An in silico study using AutoDock 4.2 and Vina in
parallel mode was performed to investigate possible interaction of the molecules with the receptors.
Drug likeliness of the most active molecules was investigated using DruLiTo software.
Results: Spathulenol, bisabolol oxide A, bisabolone oxide, bergapten, bergamotene, dill apiole, pcymene,
methyl jasmonate, pinocarveol, intermedeol, α-muurolol, S-camphor, ficusin, selinen-4-ol,
iso-dihydrocarveol acetate, 3-thujanone, linanool oxide and cadinol isomers made a better interaction
with some of the named receptors. All of the named molecules had an acceptable dug likeliness except
for α-bergamotene. In addition, all of the named molecules had the ability to pass the bloodbrain
barrier and it is possible to produce unwanted side effects.
Conclusion: Some ingredients of essential oils might be active on cardiovascular-related receptors.