期刊
JOURNAL OF CHROMATOGRAPHY A
卷 1501, 期 -, 页码 128-133出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chroma.2017.04.031
关键词
GC-MS; Molecular docking; HSCCC; Inhibitor; Medicinal plants
资金
- Program for Liaoning Excellent Talents in University [LJQ2015014]
- National Natural Science Foundation of China [31300289]
The discovery of leads from medicinal plants is crucial to drug development. The present study presents a strategy based on GC-MS coupled with molecular docking for analysis, identification and prediction of protein tyrosine phosphatase 1B inhibitors in the essential oil from Himalayan Cedar (HC). The essential oil with IC50 value of 120.71 +/- 0.26 mu g/mL exhibited potential activity against protein tyrosine phosphatase 1B (PTP1B) in vitro. After GC-MS analysis, 35 compounds were identified from this oil. The identified compounds were individually docked with PTP1B. Caryophyllene oxide with the lowest binding energy of -6.28 kcal/mol was completely wrapped by the active site of PTP1B. The docking results indicated that caryophyllene oxide has potential PTP1B inhibitory activity and may be responsible for the PTP1B inhibitory activity of the essential oil. Caryophyllene oxide in the essential oil of Himalayan Cedar was isolated by HSCCC and the PTP1B inhibitory activity of this compound was then evaluated; the IC50 value was 31.32 +/- 0.38 mu M. The result revealed that the present strategy can effectively discover the active composition from the complex mixture of medicinal plants. (C) 2017 Elsevier B.V. All rights reserved.
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