Format

Send to

Choose Destination
J Chromatogr A. 2017 Jun 9;1501:128-133. doi: 10.1016/j.chroma.2017.04.031. Epub 2017 Apr 15.

A strategy based on gas chromatography-mass spectrometry and virtual molecular docking for analysis and prediction of bioactive composition in natural product essential oil.

Author information

1
School of Biological Engineering, Dalian Polytechnic University, Dalian 116034, China.
2
School of Marine Science and Environment Engineering, Dalian Ocean University, Dalian 116023, China. Electronic address: gudongyu@dlou.edu.cn.
3
School of Light Industry and Chemical Engineering, Dalian Polytechnic University, Dalian 116034, China.
4
School of Textile and Material Engineering, Dalian Polytechnic University, Dalian 116034, China.
5
School of Light Industry and Chemical Engineering, Dalian Polytechnic University, Dalian 116034, China. Electronic address: yangyi105@mails.ucas.ac.cn.
6
School of Biological Engineering, Dalian Polytechnic University, Dalian 116034, China. Electronic address: tianjing@dlpu.edu.cn.

Abstract

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±0.26μg/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 -6.28kcal/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±0.38μM. The result revealed that the present strategy can effectively discover the active composition from the complex mixture of medicinal plants.

KEYWORDS:

GC–MS; HSCCC; Inhibitor; Medicinal plants; Molecular docking

PMID:
28473201
DOI:
10.1016/j.chroma.2017.04.031
[Indexed for MEDLINE]

Supplemental Content

Full text links

Icon for Elsevier Science
Loading ...
Support Center