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乳香的蛋白质靶点：对油胶树脂中萜类化合物的反向对接分析

Protein Targets of Frankincense: A Reverse Docking Analysis of Terpenoids from Oleo-Gum Resins.

作者信息

Byler Kendall G, Setzer William N

机构信息

Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA.

Aromatic Plant Research Center, 230 N 1200 E, Suite 102, Lehi, UT 84043, USA.

出版信息

Medicines (Basel). 2018 Aug 31;5(3):96. doi: 10.3390/medicines5030096.

DOI:10.3390/medicines5030096
PMID:30200355
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6163972/
Abstract

Frankincense, the oleo-gum resin of trees, has been used in traditional medicine since ancient times. Frankincense has been used to treat wounds and skin infections, inflammatory diseases, dementia, and various other conditions. However, in many cases, the biomolecular targets for frankincense components are not well established. In this work, we have carried out a reverse docking study of diterpenoids and triterpenoids with a library of 16034 potential druggable target proteins. diterpenoids showed selective docking to acetylcholinesterase, several bacterial target proteins, and HIV-1 reverse transcriptase. triterpenoids targeted the cancer-relevant proteins (poly(ADP-ribose) polymerase-1, tankyrase, and folate receptor β), inflammation-relevant proteins (phospholipase A2, epoxide hydrolase, and fibroblast collagenase), and the diabetes target 11β-hydroxysteroid dehydrogenase. The preferential docking of terpenoids is consistent with the traditional uses and the established biological activities of frankincense.

摘要

乳香是树木的油胶树脂，自古以来就在传统医学中使用。乳香已被用于治疗伤口和皮肤感染、炎症性疾病、痴呆症以及各种其他病症。然而，在许多情况下，乳香成分的生物分子靶点尚未明确。在这项工作中，我们对二萜类化合物和三萜类化合物与16034种潜在可成药靶蛋白库进行了反向对接研究。二萜类化合物显示出对乙酰胆碱酯酶、几种细菌靶蛋白和HIV-1逆转录酶的选择性对接。三萜类化合物靶向癌症相关蛋白（聚（ADP-核糖）聚合酶-1、端粒酶和叶酸受体β）、炎症相关蛋白（磷脂酶A2、环氧水解酶和成纤维细胞胶原酶）以及糖尿病靶点11β-羟基类固醇脱氢酶。萜类化合物的优先对接与乳香的传统用途和已确定的生物活性一致。

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