Virtual screening of Chinese herbal monomer against EV71 3C protease / 中草药

ABSTRACT

Objective: To search for Chinese herbal monomer with the antiviral activity of enterovirus 71 (EV71) 3C protease by virtual screening. Methods: A total of 1998 monomers from antiviral Chinese herbs downloaded from TCM Database@Taiwan database were chosen as screening ligands, and EV71 3C protease was selected as a target. The binding mode of Chinese herbal monomer and EV71 3C protease was simulated through the molecular docking tools of AutoDock Vina. The monomers were sorted according to the binding free energy. The binding poses of the monomers with docking scores less than -37.673 kJ/mol were visualized by Discovery Studio 2018 Visualizer program. Results: Two monomers, namely, procyanidin B5 and 1,2,3,6-tetra-O-galloyl- β-D-glucose, were obtained with the lowest binding energies. Conclusion: The promising candidate monomers with anti-EV71 3C protease activity were screened out from traditional Chinese medicine, providing an alternative method for further development of therapeutically useful anti-EV71 agents.