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Fig. 1 Model construction of virtual screening and discovery of candidate compounds. (A) Prediction score of 41 compounds of Sanguisorba officinalis L. binding with the ADP ribosyl cyclase structure of CD38. (B) Molecular docking simulation reveals the interaction between compounds (ZGSⅡ, DMA, CG, PB3, OA, BA) and the ADP ribosyl cyclase structure of CD38. (C-H) The RMSD and RMSF values were obtained for the ADP ribosyl cyclase structure complexed with ZGSⅡ, DMA, CG, PB3, OA, and BA, respectively.
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