Exploration at the network pharmacology level of possible targeting mechanisms of Smilacis Glabrae Rhixoma for the treatment of osteoporosis

Abstract

Objective: The aim of this study was to evaluate the therapeutic effect of Smilacis Glabrae Rhixoma (SGR) on osteoporosis at the level of network pharmacology, and to find new targets and mechanisms of SGR in the treatment of osteoporosis, to better find new drugs and their clinical applications.

Materials and methods: In the original network pharmacology mode, we used an improved mode, such as screening the ingredients and targets of SGR through tools such as GEO database, Autodock Vina, and GROMACS. Through molecular docking, we conducted further screening for the targets acting on the effective ingredients of SGR, and finally we performed molecular dynamics simulation and consulted a large amount of related literature for the validation of the results.

Results: By screening and validating the data, we finally confirmed that there were mainly 10 active ingredients in SGR, which were isoeruboside b, smilagenin, diosgenin, stigmasterol, beta-sitosterol, sodium taurocholate, sitogluside, 4,7-dihydroxy-5-methoxy-6-methyl-8-formyl-flavan, simiglaside B, and simiglaside E, and mainly acted on eleven targets. These targets mainly exert therapeutic effects on osteoporosis by regulating 20 signaling pathways including Th17 cell differentiation, HIF-1 signaling pathway, apoptosis, inflammatory bowel disease, and osteoclast differentiation.

Conclusions: Our study successfully explains the effective mechanism by which SGR ameliorates osteoporosis while predicting the potential targets NFKB1 and CTSK of SGR for the treatment of osteoporosis, which provides a novel basis for investigating the mechanism of action of new Traditional Chinese medicines (TCMs) at the network pharmacology level and a great support for subsequent studies on osteoporosis.