一种通过计算机模拟的方法来研究可能对心血管疾病（CVD）和相关风险因素（糖尿病和高脂血症）受体产生影响的精油成分。

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).

机构信息

Department of Pharmacognosy, Medicinal Plants Processing Research Center, Shiraz University of Medical Sciences, Shiraz, Iran.

Department of Medicinal Chemistry, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran.

出版信息

Cardiovasc Hematol Agents Med Chem. 2021;19(1):32-42. doi: 10.2174/1871524920666200510013039.

DOI:10.2174/1871524920666200510013039

PMID:32386501

Abstract

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.

摘要

目的

香薰产品、含精油的水醇饮料和馏出物被广泛用于心血管疾病。研究其主要成分与心血管相关受体的可能活性，可能会开发出新的治疗方法。这也可能防止不必要的副作用和药物-草药相互作用。

材料和方法

从 2000 年至 2019 年在 Scopus 和 PubMed 上对用于心血管疾病（CVD）及其危险因素（糖尿病和高脂血症）的水醇和精油的文献调查中，编制了一份包含 243 种挥发性分子（主要为单萜和倍半萜）的清单。从蛋白质数据库中下载了受体的 PDB 文件（包括 229 个天然 PDB 文件），包括α-葡萄糖苷酶、血管紧张素转换酶、β-2 肾上腺素能受体、糖皮质激素、HMG-CoA 还原酶、胰岛素、盐皮质激素、钾通道受体和过氧化物酶体增殖物激活受体-α。使用 AutoDock 4.2 和 Vina 并行模式进行了一项计算机模拟研究，以研究这些分子与受体的可能相互作用。使用 DruLiTo 软件研究了最活跃分子的药物相似性。

结果

斯巴醇、双醇氧化物 A、双醇氧化物、佛手柑内酯、佛手柑烯、芹菜烯、对伞花烃、甲基茉莉酮酸、对映体、α-穆罗醇、S-樟脑、榕酸、selinen-4-醇、异二氢卡维醇乙酸酯、3-硫烷酮、里那醇氧化物和卡迪诺醇异构体与一些命名的受体有更好的相互作用。除α-佛手柑烯外，所有命名的分子都具有可接受的药物相似性。此外，所有命名的分子都有能力通过血脑屏障，并且可能产生不必要的副作用。