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 miRNA-protein were constructed. Molecular docking and MD simulation results supported good interaction between selected compound 11/12 and GBA3/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 GBA3/SHBG in hepatocytes. Hopefully this will shed light on exploration of its complex molecular mechanisms.
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 miRNA-protein were constructed. Molecular docking and MD simulation results supported good interaction between selected compound 11/12 and GBA3/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 GBA3/SHBG in hepatocytes. Hopefully this will shed light on exploration of its complex molecular mechanisms.
Authors: Fatima Noor; Muhammad Tahir Ul Qamar; Usman Ali Ashfaq; Aqel Albutti; Ameen S S Alwashmi; Mohammad Abdullah Aljasir Journal: Pharmaceuticals (Basel) Date: 2022-05-04