Open AccessIn silico analysis and experimental validation of active compounds from fructus Schisandrae chinensis in protection from hepatic injury
Author(s) -
Wang S. Y.,
Fu L. L.,
Zhang S. Y.,
Tian M.,
Zhang L.,
Zheng Y. X.,
Wang J. H.,
Huang J.,
Ouyang L.
Publication year - 2015
Publication title -
cell proliferation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.647
H-Index - 74
eISSN - 1365-2184
pISSN - 0960-7722
DOI - 10.1111/cpr.12157
Subject(s) - in silico , docking (animal) , computational biology , chemistry , in vitro , traditional medicine , biochemistry , medicine , biology , nursing , gene
Objectives The aim of this study was to explore mechanisms by which fructus Schisandrae chinensis (Wuweizi) is able to reveal its protective capacity against hepatocyte injury. Materials and methods Identification of candidate small molecular compounds was performed by text‐mining, extraction and isolation, reverse‐docking, network construction, molecular docking and molecular dynamics ( MD ) simulation. In vitro cytological examination and western blotting were used to validate efficacy of selected compounds. Results We analyzed chemical composition of fructus Schisandrae chinensis and constructed protein–protein networks of key targets. Networks of mi RNA ‐protein were constructed. Molecular docking and MD simulation results supported good interaction between selected compound 11/12 and GBA 3/ SHBG . Further in vitro examination divulged molecular mechanisms involved. Conclusions In silico analysis and experimental validation together demonstrated that compound 11/12 of fructus Schisandrae chinensis targetted GBA 3/ SHBG in hepatocytes. Hopefully this will shed light on exploration of its complex molecular mechanisms.