Analysis of Pharmacological Activities and Mechanisms of Essential Oil in Leaves of C. grandis 'Tomentosa' by GC-MS/MS and Network Pharmacology

Jie-Shu You; Sheng-Cai He; Liang Chen; Zhen-Hui Guo; Fei Gao; Min-Yue Zhang; Liu Dan; Wei Chen

doi:10.2174/1386207325666220610182644

Analysis of Pharmacological Activities and Mechanisms of Essential Oil in Leaves of C. grandis 'Tomentosa' by GC-MS/MS and Network Pharmacology

Comb Chem High Throughput Screen. 2023;26(9):1689-1700. doi: 10.2174/1386207325666220610182644.

Authors

Jie-Shu You^{1

2}, Sheng-Cai He³, Liang Chen³, Zhen-Hui Guo¹, Fei Gao⁴, Min-Yue Zhang⁵, Liu Dan⁶, Wei Chen¹

Affiliations

¹ School of Basic Medical Sciences, Guangzhou University of Chinese Medicine, Guangzhou, Guangdong Province, China.
² College of Pharmacy, Shenzhen Technology University, Shenzhen, Guangdong Province, China.
³ School of Physical Education and Health, Guangzhou University of Chinese Medicine, Guangzhou, Guangdong Province, China.
⁴ College of Pharmacy, Chengdu University of Traditional Chinese Medicine, Chengdu, Sichuan Province, China.
⁵ Division of Hematology, Renji Hospital, School of Medicine, Shanghai Jiaotong University, Shanghai, China.
⁶ Galactophore Department, Guangdong Provincial Hospital of Chinese Medicine, Guangzhou, Guangdong Province, China.

Abstract

Background: Citrus grandis 'Tomentosa,' a fruit epicarp of C. grandis 'Tomentosa' or C. grandis (L.) Osbeck is widely used in health food and medicine. Based on our survey results, there are also rich essential oils with bioactivities in leaves, but the chemical compounds in this part and relevant pharmacological activities have never been studied systematically. Therefore, this study was to preliminarily decipher the pharmacological activities and mechanisms of the essential oil in leaves of C. grandis 'Tomentosa' by an integrated network pharmacology approach.

Methods: Essential oil compositions from leaves ofC. grandis 'Tomentosa' were identified using GC-MS/MS. And then, the targets of these oil compositions were predicted and screened from TCMSP, SwissTargetPrediction, STITCH and SEA databases. STRING database was used to construct the protein-protein interaction networks, and the eligible protein targets were input into WebGestalt 2019 to carry out GO enrichment and KEGG pathway enrichment analysis. Based on the potential targets, disease enrichment information was obtained by TTD databases. Cytoscape software was used to construct the component-target-disease network diagrams.

Results: Finally, 61 essential oil chemical components were identified by GC-MS/MS, which correspond to 679 potential targets. Biological function analysis showed 12, 19, and 12 GO entries related to biological processes, cell components and molecular functions, respectively. 43 KEGG pathways were identified, of which the most significant categories were terpenoid backbone biosynthesis, TNF signaling pathway and leishmaniasis. The component-target-disease network diagram revealed that the essential oil compositions in leaves of C. grandis 'Tomentosa' could treat tumors, immune diseases, neurodegenerative diseases and respiratory diseases, which were highly related to CHRM1, PTGS2, CASP3, MAP2K1 and CDC25B.

Conclusion: This study may provide new insight into C. grandis 'Tomentosa' or C. grandis (L.) Osbeck and may provide useful information for future utilization and development.

Keywords: GC-MS/MS; Leaves of C. grandis ‘Tomentosa; component-target-disease; network pharmacology; tomentosa; ’ essential oils.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Drugs, Chinese Herbal* / analysis
Gas Chromatography-Mass Spectrometry
Molecular Docking Simulation
Network Pharmacology
Oils, Volatile* / pharmacology
Plant Leaves / chemistry
Tandem Mass Spectrometry

Substances

Oils, Volatile
Drugs, Chinese Herbal