Screening for active components in Radix Hedysari that protect bone marrow stromal cells using molecular docking based on IL-6R

Abstract:

Objective：To screen out the active components in Radix Hedysari that maintain the biological stability of bone marrow stromal cells（BMSCs） induced by interleukin-6（IL-6） using molecular docking. Methods：The glide module of Schroding2015 soft－ware was used for molecular docking with 43 small-molecule compounds of Radix Hedysari as ligands and interleukin-6 receptor （IL-6R） as a target protein；small-molecule compounds with relatively good docking scores and having drug-likeness were selected and tested for binding affinity for IL-6R by microscale thermophoresis（MST）；then the binding curves were fitted and the binding levels were calculated. Results：Small-molecule compounds with a relatively good geometrical match with IL-6R and having drug-likeness screened out by molecular docking were quercetin，vestitol，and 1，5，8-trihydroxy-3-methoxy-9H -xanthen-9-one，among which the former two showed relatively good binding affinity for IL6R in the MST assay. Conclusion：Quercetin and vestitol may be the active components in Radix Hedysari that maintain the biological stability of BMSCs induced by IL-6.