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Open AccessArticle

High Resolution Mass Profile of Bufadienolides and Peptides Combing with Anti-Tumor Cell Screening and Multivariate Analysis for the Quality Evaluation of Bufonis Venenum

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Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, and Jiangsu Key Laboratory for High Technology Research of TCM Formulae, College of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210023, China
2
Leiyunshang Pharmaceutical Company Ltd., Suzhou 215003, China
*
Authors to whom correspondence should be addressed.
Molecules 2019, 24(10), 1943; https://doi.org/10.3390/molecules24101943
Received: 16 April 2019 / Revised: 9 May 2019 / Accepted: 10 May 2019 / Published: 20 May 2019
(This article belongs to the Section Analytical Chemistry)
In order to evaluate the quality of Bufonis Venenum commercial herbs, a three-step qualitative and quantitative research study was performed. Firstly, we tried to identify small molecules and peptides in Bufonis Venenum using pre-fractionation chromatography and high-resolution mass spectrometry. The database search of the small molecules and peptides of Bufonis Venenum revealed that the dried venom consisted of free/conjugated-type bufadienolides and peptides with a mass range of 0.4–2 kDa. Secondly, we used partial least squares (PLS) multivariate statistical analysis to screen bufadienolides markers (VIP > 1.5) responsible for the anti-tumor cell activity of Bufonis Venenum, including 21 identified bufadienolides and 7 unknown compounds. It is noticeable that these bufadienolide markers could not be recognized by traditional HPLC-UV based spectrum-effect relationship analysis (correlation coefficient ranging from −0.24 to 0.40). Finally, we proposed a weight coefficient-based corrected total contents of 9 bufadienolides as a quality evaluation indicator, which had good correlation with inhibitory effects on tumor cells of commercial Bufonis Venenum. The correlation coefficient increased from 0.4 to 0.6. Thus, our pre-fractionation chromatography and mass spectrometry strategy had significant advancement over the traditional spectrum–effect relationship method for chemical marker identification. These results could be crucial and helpful in the development of a quality evaluation method that could reflect the pharmacological activity of Bufonis Venenum. View Full-Text
Keywords: Bufonis Venenum; quality evaluation; bufadienolides; peptides; pre-fractionation mass spectrometry profile Bufonis Venenum; quality evaluation; bufadienolides; peptides; pre-fractionation mass spectrometry profile
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He, R.; Ma, H.; Zhou, J.; Zhu, Z.; Lv, X.; Li, Q.; Wang, H.; Yan, Y.; Luo, N.; Di, L.; Wu, Q.; Duan, J. High Resolution Mass Profile of Bufadienolides and Peptides Combing with Anti-Tumor Cell Screening and Multivariate Analysis for the Quality Evaluation of Bufonis Venenum. Molecules 2019, 24, 1943.

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