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. 2022 Dec 7:9:1083581.
doi: 10.3389/fnut.2022.1083581. eCollection 2022.

Evaluation of pharmacological activities and active components in Tremella aurantialba by instrumental and virtual analyses

Yonghuan Yan  1   2 , Mengtian Wang  1   2 , Xiaoruo Gan  3 , Xu Wang  2   3 , Chenghao Fu  3 , Yuemin Li  3 , Ning Chen  3 , Pin Lv  3 , Yan Zhang  1   2
Affiliations

Evaluation of pharmacological activities and active components in Tremella aurantialba by instrumental and virtual analyses

Yonghuan Yan et al. Front Nutr. .

Abstract

As a kind of medicinal and edible homologous fungus, there is a lack of data on the medicinal value of Tremella aurantialba. In this study, ultra-performance liquid chromatography-quadrupole-time of flight-mass spectrometry (UPLC-Q-TOF/MS) was used to screen the chemical components in T. aurantialba. Then, network pharmacology was used to reveal the potential biological activities, active compounds, and therapeutic targets of T. aurantialba. Finally, the potential binding sites of the active compounds of T. aurantialba and key targets were studied by molecular docking. Results showed that 135 chemical components in T. aurantialba, especially linoleic acid, and linolenic acid have significant biological activities in neuroprotective, anticancer, immune, hypoglycemic, and cardiovascular aspects. The existence of these bioactive natural products in T. aurantialba is consistent with the traditional use of T. aurantialba. Moreover, the five diseases have comorbidity molecular mechanisms and therapeutic targets. The molecular docking showed that linolenic acid, adenosine, and vitamin D2 had higher binding energy with RXRA, MAPK1, and JUN, respectively. This study is the first to systematically identify chemical components in T. aurantialba and successfully predict its bioactivity, key active compounds, and drug targets, providing a reliable novel strategy for future research on the bioactivity development and utilization of T. aurantialba.

Keywords: Tremella aurantialba; active compounds; biological activity; component analysis; drug targets; virtual screening.

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Conflict of interest statement

The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.

Figures

FIGURE 1
FIGURE 1
The mass spectra, fragment information and Sciex OS screening interface of linoleic acid in negative mode.
FIGURE 2
FIGURE 2
Flow chart of the prediction for targets of active components from Tremella aurantialba by network pharmacological analysis. (A) Tremella aurantialba-nervous system diseases; (B) Tremella aurantialba-immune system diseases; (C) Tremella aurantialba-endocrine system diseases; (D) Tremella aurantialba- neoplasm system diseases; (E) Tremella aurantialba-cardiovascular system diseases.
FIGURE 3
FIGURE 3
The enrichment analysis of targets of active components from Tremella aurantialba. (A) Histogram of GO enrichment analysis of targets. (B) Bubble chart of KEGG enrichment analysis of targets.
FIGURE 4
FIGURE 4
The enrichment analysis of overlapping targets from component-related and disease-related targets. (A) Tremella aurantialba-nervous system diseases; (B) Tremella aurantialba-immune system diseases; (C) Tremella aurantialba-endocrine system diseases; (D) Tremella aurantialba-neoplasm system diseases; (E) Tremella aurantialba-cardiovascular system diseases; (F) Venn diagram of the results of enrichment analysis of the intersection of Tremella aurantialba-five diseases. The results of GO-BP enrichment analysis are on the left and KEGG enrichment analysis are on the right.
FIGURE 5
FIGURE 5
Components-targets-diseases network diagram of Tremella aurantialba.
FIGURE 6
FIGURE 6
Molecular docking of 14 active compounds with key targets. (A) Three-dimensional binding mode of adenine and AKT1 (PDB: 3O96). (B) Three-dimensional binding mode of adenine and MAPK1 (PDB: 6SLG). (C) Three-dimensional binding mode of adenine and MAPK14 (PDB: 3PG3). (D) Three-dimensional binding mode of adenine and PIK3CA (PDB: 4A55). (E) Three-dimensional binding mode of adenosine and MAPK1 (PDB: 6SLG). (F) Three-dimensional binding mode of arecoline and JUN (PDB: 6OSN). (G) Three-dimensional binding mode of cinnamic acid and ESR1 (PDB: 5ACC). (H) Three-dimensional binding mode of costunolide and ESR1 (PDB: 5ACC). (I) Three-dimensional binding mode of costunolide and RELA (PDB: 1NFI). (J) Three-dimensional binding mode of linoleic acid and RXRA (PDB: 6JNO). (K) Three-dimensional binding mode of linoleic acid and JUN (PDB: 6OSN). (L) Three-dimensional binding mode of linolenic acid and RXRA (PDB: 6JNO). (M) Three-dimensional binding mode of linolenic acid and JUN (PDB: 6OSN). (N) Three-dimensional binding mode of mannitol and ESR1 (PDB: 5ACC). (O) Three-dimensional binding mode of methyl linoleate and JUN (PDB: 6OSN). (P) Three-dimensional binding mode of palmitic acid and ESR1 (PDB: 5ACC). (Q) Three-dimensional binding mode of palmitoleic acid and JUN (PDB: 6OSN). (R) Three-dimensional binding mode of phenylalanine and ESR1 (PDB: 5ACC). (S) Three-dimensional binding mode of phthalic acid and ESR1 (PDB: 5ACC). (T) Three-dimensional binding mode of vitamin D2 and JUN (PDB: 6OSN).
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