Study on the interactions between nicotine γ-rezocine formic acid salt and pepsin: Multispectroscopy, molecular docking, and molecular dynamics simulation

Zhiqiang Li,Na Gan,Qiaomei Sun,Qiyi Zhang,Ji Yang,Bin Yi,Xiaoxiang Liao,Donglai Zhu,Tinghua Li,Hui Li

Journal of Molecular Structure（2022）

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摘要

•Single-crystal of nicotine γ-rezocine formic acid salt was obtained.•DBN interacted with PEP via the static quenching mechanism.•DBN had a considerable effect on the conformation of PEP.•MD simulation verified DBN could be stably combined with PEP.

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关键词

nicotine salt,pepsin,binding mechanism

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