An Assay on the Possible Effect of Essential Oil Constituents on Receptors Involved in Women’s Hormonal Health and Reproductive System Diseases

Abstract

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 with the receptors. Drug likeliness was investigated for the most active molecules using DruLiTo software. Aristola-1(10),8-diene, bergapten (5-methoxypsoralen), α-bergamotene, bicyclogermacrene, α-bisabolol oxide A, α-bisabolone oxide, p-cymen-8-ol, 10-epi elemol, α-elemol, β-eudesmol, 7- epi-β-eudesmol, ficusin, β-humulene, methyl jasmonate, nerolidol, pinocarvone, (+)-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 α-bergamotene, bicyclogermacrene, β-humulene, and aristola-1(10),8-diene. Some volatile natural molecules can be considered as lead compound for drug development to treat hormonal conditions.

Molecular Docking of Michelia alba Leaves Active Compounds Against Human Epidermal Growth Factor Receptor 2 (HER-2)

“…An in-silico study of 265 potent monoterpenes and sesquiterpenes against 136 receptors related to hormones and women's health using Autodock revealed that nerolidol exhibits anticancer activity in silico against HER-2 receptors (PDB 3RCD) with a binding energy of 60-77% higher than the native ligand 03P. Nerolidol has also been reported to interact with dopamine receptors (PDB 3PBL) with a binding energy of 89-100% better than ETQ native ligand (Sakhteman et al, 2020). The potential of nerolidol as an antioxidant and tyrosinase inhibitor (PDB 2Y9X) with a MolDock score of -79.88 kcal/mol has been reported (Silve et al, 2017).…”

A Conceptual Study on Oothu Chikitsa or Blowing Therapy- An Emergency Treatment Procedure

“…Anti oxidative, anti inflammatory and neuro protective effect of sesquiterpenes present in Visha vega and Thritha patram is published in European journal of pharmacology. [12] The ability to pass blood brain barrier was already proven for Pinocarvone [13] in Visha vega, sesquiterpinoids [14] in Visha vega and Thritta patra, Artumerone [15] present in Dusparsa, farnesene [16] in Viswa, Limonene [17] in Maricha, monoterpenes, [18] estragol [19] , and euginol [20] in Thrittapatram. Studies show that Ar tumerone has anti-depressive activity in mice [21] .…”

A review of natural products and small‐molecule therapeutics acting on central nervous system malignancies: Approaches for drug development, targeting pathways, clinical trials, and challenges

“…A variety of studies, including in silico, in vitro, and in vivo, are usually conducted to ensure the efficacy and safety of molecules before starting phase I of clinical trials on humans. Although recently, in silico studies have been used to evaluate efficacy, possible mechanisms, pharmacokinetics, and possible toxicity in some research alone or in conjunction with in vitro or in vivo studies (A. Hamedi et al, 2020, 2021; Sakhteman et al, 2020; Y. Wang, Xing, et al, 2015), due to some limitations, they are not within the scope of the present article. This article focuses on the in vitro, in vivo, and clinical trials that have investigated the efficacy of natural molecules and their semisynthetic or fully synthetic derivatives against brain and CNS cancers.…”