Characterization of peptide components of bran-fried Bombyx batryticatus decoction and virtual screening of anti-GAT-1 active peptides*

doi:10.16155/j.0254-1793.2024-0169

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Chinese Journal of Pharmaceutical Analysis ›› 2024, Vol. 44 ›› Issue (8) : 1356-1364. DOI: 10.16155/j.0254-1793.2024-0169

Bioassay

Characterization of peptide components of bran-fried Bombyx batryticatus decoction and virtual screening of anti-GAT-1 active peptides^*

HUANG Ya-yang¹, LIU Ya-xiong^2**, XIAO Xiao-tong¹, LUO Zhuo-ya^2**, YANG Zhi-ye²

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Abstract

Objective: To analyze the peptide components of bran-fried Bombyx batryticatus decoction and virtually screen anti-epileptic peptides with GAT-1 binding activity. Methods: The peptide compounds in bran-fried Bombyx batryticatus decoction were extensively identified by micro-flow liquid chromatography-tandem mass spectrometry(μLC-MS/MS) technology. Potential anti-epileptic peptides were screened through bioinformatics and in silico simulations, including bioactivity prediction, blood-brain barrier permeability prediction, toxicity prediction, and molecular docking. Finally, molecular dynamics simulations were employed to analyze the interactions between peptides and the target protein. Results: A total of 384 peptides were identified from bran-fried Bombyx batryticatus decoction, and 19 peptides with higher binding affinities to GAT-1 than that of the control drug were screened as potential anti-epileptic peptides. The FDHFDFDAF exhibited the highest binding affinity, followed by the EHYAWGIK. Two peptides primarily interacted with GAT-1 through hydrogen bonds, hydrophobic, and electrostatic interactions. Molecular dynamics simulations confirmed the binding stability of FDHFDFDAF and EHYAWGIK to GAT-1. Conclusion: Peptidomics and in silico virtual screening techniques facilitate the rapid discovery of active peptide components in animal-derived traditional Chinese medicine. This study has significant reference value for researching anti-epileptic peptides in bran-fried Bombyx batryticatus decoction, and provides new insights for the study of peptide components in animal-derived traditional Chinese medicine.

Key words

μLC-MS/MS / bran-fried Bombyx batryticatus / GAT-1 / epilepsy / active peptide / peptidomics / virtual screening

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HUANG Ya-yang, LIU Ya-xiong, XIAO Xiao-tong, LUO Zhuo-ya, YANG Zhi-ye. Characterization of peptide components of bran-fried Bombyx batryticatus decoction and virtual screening of anti-GAT-1 active peptides^*[J]. Chinese Journal of Pharmaceutical Analysis, 2024, 44(8): 1356-1364 https://doi.org/10.16155/j.0254-1793.2024-0169

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