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A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves

The discovery of medicinal plants is crucial for drug development. Eucalyptus globulus leaves are used as a traditional medicine in many areas of world due to herbicidal and insecticidal activity. While natural products are difficult to be separated and activity assayed, a new approach is needed to...

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Autores principales: Pan, Meng, Lei, Qicheng, Zang, Ning, Zhang, Hong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6721025/
https://www.ncbi.nlm.nih.gov/pubmed/31398935
http://dx.doi.org/10.3390/ijms20163875
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author Pan, Meng
Lei, Qicheng
Zang, Ning
Zhang, Hong
author_facet Pan, Meng
Lei, Qicheng
Zang, Ning
Zhang, Hong
author_sort Pan, Meng
collection PubMed
description The discovery of medicinal plants is crucial for drug development. Eucalyptus globulus leaves are used as a traditional medicine in many areas of world due to herbicidal and insecticidal activity. While natural products are difficult to be separated and activity assayed, a new approach is needed to predict the active ingredients therein. In this study, a new method for screening active compounds extracted from E. globulus leaves was developed by GC-MS/MS and UPLC-MS/MS combined with molecular docking technology. Predicted compounds with high activity were proposed. Firstly, 35 volatile compounds and 34 aqueous extracted compounds were extracted from E. globulus leaves, and identified by GC-MS/MS and UPLC-MS/MS. The herbicidal receptor (1BX9) was then docked with the identified compounds by docking software, evaluated by docking models and seven scoring functions. The results showed that gallic acid had a strong inhibitory activity of 1BX9, which was speculated to be the main reason for the inhibitory effect of E. globulus leaves. Finally, allelopathic tests of gallic acid, citric acid, and isopulegol were carried out on grass seeds to verify its inhibitory activity against herbicide receptor 1BX9. The results show that the method can screen compounds with specific activity from a complex system of medicinal plants, which is very important for the screening of new active ingredients, confirmation of new medicinal ingredients, and the in-depth development of animal and plant medicines.
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spelling pubmed-67210252019-09-10 A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves Pan, Meng Lei, Qicheng Zang, Ning Zhang, Hong Int J Mol Sci Article The discovery of medicinal plants is crucial for drug development. Eucalyptus globulus leaves are used as a traditional medicine in many areas of world due to herbicidal and insecticidal activity. While natural products are difficult to be separated and activity assayed, a new approach is needed to predict the active ingredients therein. In this study, a new method for screening active compounds extracted from E. globulus leaves was developed by GC-MS/MS and UPLC-MS/MS combined with molecular docking technology. Predicted compounds with high activity were proposed. Firstly, 35 volatile compounds and 34 aqueous extracted compounds were extracted from E. globulus leaves, and identified by GC-MS/MS and UPLC-MS/MS. The herbicidal receptor (1BX9) was then docked with the identified compounds by docking software, evaluated by docking models and seven scoring functions. The results showed that gallic acid had a strong inhibitory activity of 1BX9, which was speculated to be the main reason for the inhibitory effect of E. globulus leaves. Finally, allelopathic tests of gallic acid, citric acid, and isopulegol were carried out on grass seeds to verify its inhibitory activity against herbicide receptor 1BX9. The results show that the method can screen compounds with specific activity from a complex system of medicinal plants, which is very important for the screening of new active ingredients, confirmation of new medicinal ingredients, and the in-depth development of animal and plant medicines. MDPI 2019-08-08 /pmc/articles/PMC6721025/ /pubmed/31398935 http://dx.doi.org/10.3390/ijms20163875 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Pan, Meng
Lei, Qicheng
Zang, Ning
Zhang, Hong
A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves
title A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves
title_full A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves
title_fullStr A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves
title_full_unstemmed A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves
title_short A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves
title_sort strategy based on gc-ms/ms, uplc-ms/ms and virtual molecular docking for analysis and prediction of bioactive compounds in eucalyptus globulus leaves
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6721025/
https://www.ncbi.nlm.nih.gov/pubmed/31398935
http://dx.doi.org/10.3390/ijms20163875
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