ScholarWorks@성균관대학교

초록

In this study, three fungal steroids (1-3) were isolated from the fruiting bodies of the poisonous mushroom Gymnopilus orientispectabilis, based on bioactivity-guided isolation methods. The chemical structures of the isolates (1-3) were determined using NMR spectroscopic methods. Compounds 1-3 exhibited inhibition activity against E. coli, and their interactions with several bacterial drug targets were studied via in silico molecular docking, where the lowest binding energies were observed for penicillin binding protein 3 (PBP3) (-62.89, -75.89 and -74.47 kcal/mol, for compounds 1, 2 and 3, respectively). An MD simulation was performed to examine the conformational stability, motion and flexibility of protein-ligand complexes. In conclusion, this study investigates fungal steroids from G. orientaspectabilis as potential sources for new antimicrobial agents, encouraging further research to develop novel therapies.

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