Supplemental Material, supplementary_file_no_1_ligand_and_docking_results - An Assay on the Possible Effect of Essential Oil Constituents on Receptors Involved in Women's Hormonal Health and Reproductive System Diseases (original) (raw)
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Journal of Evidence-Based Integrative Medicine
Aromatic herbal remedies, hydrosols, and essential oils are widely used for women’s hormonal health. Scientific investigation of their major constituents may prevent unwanted infertility cases, fetal abnormalities, and drug-herb interactions. It also may lead to development of new medications. A list of 265 volatile molecules (mainly monoterpenes and sesquiterpenes) were prepared from a literature survey in Scopus and PubMed (2000-2019) on hydrosols and essential oils that are used for women’s hormonal and reproductive health conditions. The PDB (protein data bank) files of the receptors (136 native PDB files) that involve with oxytocin, progesterone, estrogen, prolactin, acetyl choline, androgen, dopamine, human chorionic gonadotropin, luteinizing hormone, follicle-stimulating hormone, aromatase, and HER2 receptors were downloaded from Protein Data Bank. An in silico study using AutoDock 4.2 and Vina in parallel mode was performed to investigate possible interactions of the ligands...
Aromatic herbal remedies, hydrosols, and essential oils are widely used for women's hormonal health. Scientific investigation of their major constituents may prevent unwanted infertility cases, fetal abnormalities, and drug-herb interactions. It also may lead to development of new medications. A list of 265 volatile molecules (mainly monoterpenes and sesquiterpenes) were prepared from a literature survey in Scopus and PubMed (2000-2019) on hydrosols and essential oils that are used for women's hormonal and reproductive health conditions. The PDB (protein data bank) files of the receptors (136 native PDB files) that involve with oxytocin, progesterone, estrogen, prolactin, acetyl choline, androgen, dopamine, human chorionic gonadotropin, luteinizing hormone, folliclestimulating hormone, aromatase, and HER2 receptors were downloaded from Protein Data Bank. An in silico study using AutoDock 4.2 and Vina in parallel mode was performed to investigate possible interactions of the ligands with the receptors. Drug likeliness was investigated for the most active molecules using DruLiTo software. Aristola-1(10),8-diene, bergapten (5-methoxypsoralen), abergamotene, bicyclogermacrene, a-bisabolol oxide A, a-bisabolone oxide, p-cymen-8-ol, 10-epi elemol, a-elemol, b-eudesmol, 7epi-b-eudesmol, ficusin, b-humulene, methyl jasmonate, nerolidol, pinocarvone, (þ)-spathulenol, and thujone had better interactions with some androgen, aromatase, estrogen, progesterone, HER2, AChR, and/or dopamine receptors. Most of these molecules had an acceptable drug likeliness except for a-bergamotene, bicyclogermacrene, b-humulene, and aristola-1(10),8-diene. Some volatile natural molecules can be considered as lead compound for drug development to treat hormonal conditions.
Assessment of estrogenic activity in some common essential oil constituents
Journal of Pharmacy and Pharmacology, 2002
Estrogenic responses have not only been associated with endocrine function, but also with cognitive function. Several studies have indicated that estrogen replacement therapy has favourable effects on cognition, and may have potential in the prevention and treatment of Alzheimer's disease. Thus, ligands for the estrogen receptor, that have a better ef cacy and adverse-effect pro le than drugs currently available, require investigation. This study was undertaken to investigate the potential estrogenic activity of a number of essential oil constituents. Initially, estrogenic activity was determined by a sensitive and speci c bioassay using recombinant yeast cells expressing the human estrogen receptor. At high concentrations, estrogenic activity was detected for citral (geranial and neral), geraniol, nerol and trans-anethole, while eugenol showed anti-estrogenic activity. Molecular graphics studies were undertaken to identify the possible mechanisms for the interaction of geranial, neral, geraniol, nerol and eugenol with the ligand-binding domain of the estrogen -receptor, using the computer program HyperChem. Citral, geraniol, nerol and eugenol were also able to displace [ 3 H]17 -estradiol from isolated -and -human estrogen receptors, but none of these compounds showed estrogenic or anti-estrogenic activity in the estrogen-responsive human cell line Ishikawa Var I at levels below their cytotoxic concentrations, and none showed activity in a yeast screen for androgenic and anti-androgenic activity. The potential in-vivo estrogenic effects of citral and geraniol were examined in ovariectomized mice, but neither compound showed any ability to stimulate the characteristic estrogenic responses of uterine hypertrophy or acute increase in uterine vascular permeability. These results show that very high concentrations of some commonly used essential oil constituents appear to have the potential to interact with estrogen receptors, although the biological signi cance of this is uncertain.
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.
Traditional Uses of Essential Oils in Light of Receptor Science
2020
Because of their biological and coevolutionary history, aromatic plant substances are major players in many systems of cellular biochemistry, among them the cascade of events mediating inflammation, binding to receptors in a number of systems (competitive and noncompetitive mechanisms) and interacting singificantly with Calcium influx. Studies aimed at clarifying the influences of selected oil components on membrane proteins, enzymes and receptors promise to provide more detailed understanding of the phenomena of essential oil pharmacology. Questions of Paradigm In contemporary western industrialized cultures the areas of nutrition and health maintenance (prevention and treatment of disease) have in common that reductionist approaches, relying on (isolated) substances demonstrated to have specific activities, exist parallel to contrasting approaches, in which more wholistic or integrative principles are preferred, relying on substances provided by nature, mainly from the plant world...
Research Square (Research Square), 2023
Background: Normal sexual function is an important part of women's sexual and mental health. The aim of this study was to determine the effect of inhalation of Elaeagnus angustifolia essential oil on sexual Function of women of reproductive age. Materials and Methods: This study is a randomized, three-group clinical trial that was performed on 99 women referred to health centers in Mashhad. The rst group used the essential oil by inhalation for 20 minutes three times a day for 4 weeks and the second group used the essential oil by inhalation 20 minutes before intercourse and the third group did not receive any intervention. Sexual function were assessed by FSFI questionnaire at baseline and after 4 weeks in all three groups. Results:The mean and SD age of women were 33.7±7.6. The mean score of sexual function before the intervention in the rst and second intervention group and control group were 23±1.3, 23.3±6.4 and 23.1±3.6 (P=0.630) respectively that was not statistically signi cant(p=0.630). The mean score of sexual function after 4 weeks in the rst and second intervention group and control group were 25.2±7.9, 28.2±4.9 and 23.1±3.5 (P<0.001) respectively. Also after 4 weeks in the second intervention group improved sexual function in all areas, but in the rst intervention Group improved all areas except pain and sexual Satisfaction (P<0.001). Trial registration: The research project was registered in the Iranian Registry of Clinical Trials (IRCT) with a code (IRCT20191203045589N1) and the ethics committee of Mashhad University of Medical Sciences with a code (IR.MUMS.NURSE.REC.1398.07) and rst registration in 11/12/2019. Conclusion: Inhalation of Elaeagnus angustifolia oil, has had a bene cial effect on improving sexual function in women of reproductive age, so it can be used as an affordable herbal supplement to improve Sexual function in these women.
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.
Maternal Reproductive Toxicity of Some Essential Oils and Their Constituents
International Journal of Molecular Sciences
Even though several plants can improve the female reproductive function, the use of herbs, herbal preparations, or essential oils during pregnancy is questionable. This review is focused on the effects of some essential oils and their constituents on the female reproductive system during pregnancy and on the development of the fetus. The major concerns include causing abortion, reproductive hormone modulation, maternal toxicity, teratogenicity, and embryo-fetotoxicity. This work summarizes the important studies on the reproductive effects of essential oil constituents anethole, apiole, citral, camphor, thymoquinone, trans-sabinyl acetate, methyl salicylate, thujone, pulegone, β-elemene, β-eudesmol, and costus lactone, among others.