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. 2019 Nov 15;41(5):706–718. doi: 10.1038/s41401-019-0316-7

Fig. 1. Virtual screening of mol-5.

Fig. 1

a The scheme used for the virtual screening strategy. b The binding modes of mol-5 and Compound 27 in the pocket of RdRP were determined with Docking Vina and PyMOL software. c The ligand interactions were analyzed by Schrödinger software. d The interaction effects between mol-5 and RdRP were detected by SPRi assays. e The reduction of DENV NS5 polymerase activity by mol-5 was shown in a cell-based reporter assay. BHK-21 cells were cotransfected with the p(+)Rluc-(−)DV-UTRΔC-Fluc (0.5 μg) and pcDNA3.1-NS5-RdRp plasmids (0.5 μg). The transfected cells were incubated with mol-5 at the indicated concentration for 72 h. The luciferase activity and NS5 protein levels in the cell lysates were analyzed as depicted in the figure. Each data point represents the mean ± S.D. of three separate experiments.