Characterization of peptide components of bran-fried Bombyx batryticatus decoction and virtual screening of anti-GAT-1 active peptides
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-tan-dem 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 predic-tion,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 decoc-tion,and provides new insights for the study of peptide components in animal-derived traditional Chinese medicine.
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