UHPLC-QTOF-MS/MS based characterization of anti-tumor constituents in Ceratocarpus arenarius L. and identification of EGFR-TK inhibitors by virtual screening

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Abstract
The constituents of Ceratocarpus arenarius L., as a traditional anticancer medicine of Kazakh, were firstly profiled with UHPLC-QTOF-MS/MS. The potential compounds against EGFR-TK were virtually screened. As a result, forty-four compounds were analyzed, including 18 flavonoids, 8 steroids, 4 phenolic acids, 9 fatty acids, 1 coumarin and 4 other compounds. Among them, 9 flavonoids, N-trans-Feruloyltyramine (5), stigmasterol (11) and carthamone (38) were recognized as potential key anti-tumor constituents of C. arenarius through docking to active site of EGFR-TK. It indicated that the compounds formed moderate to strong interactions with EGFR-TK contributing to the antitumor activity through a synergetic actions. Besides, the anticancer effects of C. arenarius was verified with in-vitro anti-tumor activity investigation against A549. Our results firstly reveals the active constituents basis of C. arenarius against cancer and provides novel insights into the further application of effective constituents and mechanism of C. arenarius. Graphical Abstract
Funding Information
  • Natural Science Foundation of Xinjiang Province, China (2019D01B20, 2021D01C288)
  • National Natural Science Foundation of China (31960547)
  • National Natural Science Foundation of China (21762043)

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