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To analyze the peptide components of bran-fried Bombyx batryticatus decoction and virtually screen anti-epileptic peptides with GAT-1 binding activity.
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.
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.
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.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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