An In Silico Approach Towards Investigation of Possible Effects of Essential Oils Constituents on Receptors Involved in Cardiovascular Diseases (CVD) and Associated Risk Factors (Diabetes Mellitus and Hyperlipidemia).

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 develop new therapeutics. It also, may prevent unwanted side effects and drug-herb interactions.A list of 243 volatile molecule (mainly monoterpene and sesquiterpene) were prepared from 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, HMGCoA reductase, insulin, mineralocorticoid, potassium channel receptors and peroxisome proliferator-activated receptor alpha, 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.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. Also, all of the named molecules had the ability to pass the blood brain barrier and it is possible to produce unwanted side effects.Some ingredients of essential oils might be active on cardiovascular related receptors.