Characterization of metabolite landscape discrimination four Bovis calculus sources by untargeted metabolomics combined with chemometric

Bovis calculus has been used as a traditional Chinese medicine for more than 2000 years. Due to Natural Bovis calculus (NBC) is expensive and rare. To meet the clinical needs, three kinds of Bovis calculus substitutes, namely Bovis calculus sativus (BCS), Bovis calculus artifactus (BCA), and Bovis calculus culture (BCC) were approved to be used. To illustrate the characterization of metabolite landscape of the Bovis calculus sources, untargeted metabolomics by UHPLC-HRMS was carried out on four sources of Bovis calculus. The results showed that a total of 12,643 features were observed in Bovis calculus samples. The four Bovis calculus sources could be clearly discriminated based on 6262 significant difference features according to PCA and PLS-DA. NBC and BCA samples showed different metabolites characterization. BCS and BCC samples showed similarity with each other. The quality of BCC was affected by producers. Heat map analysis results showed that identified 43 chemical compounds can be used as marker to classified Bovis calucus sources. These compounds mainly affected bile acid biosynthesis, betaine metabolism, and taurine and hypotaurine metabolism. As we know, this is the first comprehensive comparison of the metabolite difference among NBC, BCS, BCC and BCA based on untargeted metabolomics combined with chemometric. The results illustrated that the material basis of the four Bovis calculus source was not consistent, it correlated with the producing process. BCS and BCC may be used to replace each other. It provides a theoretical basis for its clinical application.