Insight into the novel inhibition mechanism of apigenin to Pneumolysin by molecular modeling

Xiaodi Niu,Yanan Yang,Meng Song,Guizhen Wang,Lin Sun,Yawen Gao,Hongsu Wang

Chemical Physics Letters（2017）

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摘要

•Apigenin binds in the gap between domains 3 and 4 of PLY.•The binding of apigenin to PLY weakens the motion of domains 3 and 4.•This binding blocks oligomerization of PLY and weakens its haemolytic activity.•This inhibitory mechanism was confirmed by haemolysis assays.

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关键词

Apigenin,Pneumolysin,Molecular dynamics simulation,Binding free energy

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