Anti-inflammatory effects of volatile oils of Desmodium styracifolium via regulation of TRP channels / 中草药

ABSTRACT

Objective To screen out the key chemical constituents and target protein of essential oil of Desmodium styracifolium for its anti-inflammatory effect. Methods Steam distillation method was used to extract the volatile oils from D. styraci folium, and its chemical constituents were identified by GC-MS, and the relative content of chemical constituents was determined by peak area normalization. The small molecule ligand library was established based on Traditional Chinese Medicine Systems Pharmacology (TCMSP). Reverse target prediction was conducted online using Swiss Target Prediction, the anti-inflammatory pathways were screened by KOBAX 3.0, conducting energy match between the key small molecular and the target protein in the TRP channels by molecular docking (SYBYL2.1). Construction of chemical constituents-targets network model was based on Cytoscape 3.5.1. Results A total of 48 chromatographic peaks were detected from D. styracifolium volatile oils, and 33 kinds of compound structure were determined by searching in mass spectral database and document retrieval, which account for 90.1% of total volatile oils. There were 17 key chemical constituents, and 88 target proteins were selected. TRP channels included 11 potential targets. Through molecular docking, we found that the phytol, hentriacontane, farnesyl acetone, and squalene were the key anti-inflammatory chemical constituents of D. styraci folium volatile oils. TPRV1 (transient receptor potential cation channel, subfamily V, member 1), PRKCB (protein kinase C, beta), and PRKCD (protein kinase C, delta) (degree > 10) are the key anti-inflammatory target protein. Conclusion We preliminarily select the key anti-inflammatory target and active constituents of D. styraci folium volatile oils from this study, and this research provides the theoretical basis for the development and application of its products.