Siquan Xie
ABSTRACT
Virtual screening and molecular dynamics simulation were used to explore the potential active components of medicine food homology plants for inhibiting enterovirus A71 3C protease and inhibition mechanism. The dataset of active components of medicine food homology plants was established, and the binding mode between active components and protease was simulated by Autodock Vina. The candidate ligands were screened by sorting the affinity of scoring function, and MD simulation was used for further verify. The binding mode between molecules was predicted by hydrogen bond analysis and intermolecular interaction. It was found that flavonoids and derivatives have better inhibition effect on EV71 3C prorotease. Eriodictyol-7-O-glucoside in Flos Lonicerae has potential inhibitory activity against hand, foot and mouth disease.
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Index Terms
- Virtual screening and molecular dynamics simulation of inhibitors from medicine food homology plants based on hand, foot and mouth disease related target EV71 3C protease
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