骨愈灵胶囊活性成分治疗骨质疏松的生物信息学分析.

BACKGROUND: Clinical studies have shown that Guyuling capsule is effective in the treatment of osteoporosis, but the mechanism is not clear. OBJECTIVE: To screen out the active components acting on osteoporosis-related target proteins in Guyuling capsule by molecular docking technique in bioinformatics. METHODS: The chemical components of Guyuling capsule were screened by Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform database (TCMSP) and traditional Chinese medicine comprehensive database (TCMID). The screening conditions were bioavailability ≥ 20% and drug likeness ≥ 0.18. The target protein library related to osteoporosis was constructed according to the literature and database. Drug absorption, distribution, metabolism, excretion and toxicity (ADMET) prediction and molecular docking were carried out by Discovery Studio 2016 software. RESULTS AND CONCLUSION: (1)In total 130 potential active components with good bioavailability of Guyuling capsule were screened and downloaded from traditional Chinese medicine database. Sixty-three active components with good absorption and low toxicity were screened by ADMET prediction function of Discovery Studio 2016, such as L-α-glycerol palmitate, sesamin and so on. (2)By consulting the literature and database, 17 membrane protein receptors were selected, such as extracellular signal-regulated kinase 1/2, protein kinase, and glycogen synthase kinase-3, which are definitely related to osteoporosis. It is mainly related to mitogen-activated protein kinase signal pathway and bone morphogenetic protein signal pathway, which may promote bone formation by regulating the growth and differentiation of mesenchymal stem cells. (3)The results of molecular docking showed high docking scores between Sudihydrodehydropineol, (23E)-20, 25-dihydrodama-23-en-3-one, L-α-glycerol palmitate, sesamin, (24S)-20, 24-epoxy-25-hydroxydama resin-3-one and extracellular signal-regulated kinase 1/2, protein kinase, glycogen synthase kinase-3 and other membrane proteins. Osteoporosis may be treated by mainly regulating mitogen-activated protein kinase signaling pathway. (4)The above results confirm that the active components of Guyuling capsule, such as Su-typedihydrodehydropineol, (23E)-20, 25-dihydroxydama-23-en-3-one, L-α-glycerol palmitate, sesamin, (24S)-20, 24-epoxy-25-hydroxydama resin-3-one, may bind to membrane proteins such as extracellular signal-regulated kinase 1/2, protein kinase and glycogen synthase kinase-3 beta to regulate mitogen-activated protein kinase, bone morphogenetic protein, Wnt, estrogen receptor and other signal pathways, and then play the therapeutic efficacy on osteoporosis, thereby providing big data analysis basis and ideas for further experimental research. [ABSTRACT FROM AUTHOR]