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Xanthium strumarium L. (Asteraceae) is a common and well-known traditional Chinese herbal medicine usually named Cang-Er-Zi, and has been used for thousands of years in China. The purpose of this paper is to summarize the progress of modern research, and provide a systematic review on the traditional usages, botany, phytochemistry, pharmacology, pharmacokinetics, and toxicology of the X. strumarium. Moreover, an in-depth discussion of some valuable issues and possible development for future research on this plant is also given. X. strumarium, as a traditional herbal medicine, has been extensively applied to treat many diseases, such as rhinitis, nasal sinusitis, headache, gastric ulcer, urticaria, rheumatism bacterial, fungal infections and arthritis. Up to now, more than 170 chemical constituents have been isolated and identified from X. strumarium, including sesquiterpenoids, phenylpropenoids, lignanoids, coumarins, steroids, glycosides, flavonoids, thiazides, anthraquinones, naphthoquinones and other compounds. Modern research shows that the extracts and compounds from X. strumarium possess wide-ranging pharmacological effects, including anti- allergic rhinitis (AR) effects, anti-tumor effects, anti-inflammatory and analgesic effects, insecticide and antiparasitic effects, antioxidant effects, antibacterial and antifungal effects, antidiabetic effects, antilipidemic effects and antiviral effects. However, further research should focus on investigating bioactive compounds and demonstrate the mechanism of its detoxification, and more reasonable quality control standards for X. strumarium should also be established. [ABSTRACT FROM AUTHOR]

• Combined use of QSAR, molecular docking and pharmacokinetics prediction approaches. • One promising Cathepsin K inhibitor was identified. Cathepsin K (Cat-K) highly expressed in osteoclasts, is considered to be a promising target for osteoclast-related maladies. In the present study, quantitative structure–activity relationships (QSAR) and molecular docking approaches were used to identify promising Cat-K inhibitors from a series of Amide-Ac6-aminoacetonitriles analogs. During the two-dimensional QSAR study, the statistical model PLS_MDL was chosen (r2 = 0.823, q2 (cross-validation) = 0.732). Descriptors with positive or negative contributions were derived from model PLS_MDL. In order to build robust three-dimensional QSAR models, three different molecular fingerprints were used as analysis precepts for clustering and three different minimization algorithms were employed for generation of molecular poses. The best database which used molecular fingerprint of FCFP and minimization algorithm of Smart Minimizer was selected for further QSAR model construction. The ideal CoMFA and CoMSIA models were acquired (CoMFA: r2 = 0.963, q2 = 0.674, r2 pred = 0.702 and Q2 (F2) = 0.616; CoMSIA_SEHA: r2 = 0.989, q2 = 0.622, r2 pred = 0.719 and Q2 (F2) = 0.638). Physicochemical, structural, electrostatic, and steric properties were derived from the created QSAR models and then applied to portray a design scheme. Furthermore, after a selecting of docking scheme, docking studies were carried out to measure the binding affinity of eligible query compounds and to reveal the detailed interactions between ligand and the target protein. Amongst these designed compounds, compound19OX32 was focused for its preferable predicted activity and docking score. Strong interactions and extra hydrogen bonds which echoed the previous summarized design scheme were also observed via a deep investigation of docking result. Consequently, compound 19OX32 was identified as promising Cat-K inhibitor. [ABSTRACT FROM AUTHOR]