Cheminformatics and Computational Chemical Biology

Biography

Biography: Deqiang Dou

Abstract

Injection with natural compounds is an important method in the application of natural medicine, but its adverse drug reactions (ADRs) occur frequently, particularly the anaphylactoid reaction, which accounts for more than 77% of all reactions and has become a serious threat to public health. Here, the Xuesaitong injection (XSTI) was employed as an example to elucidate its anaphylactoid mechanism and look for potential biomarkers to assay the anaphylactoid reaction of herbal medicine injection by proteomics (iTRAQ method) and metabolomics. Proteins identification was performed using Mascot search engine against Uniprot database and 13 differential proteins were selected to further study, thus, Gpx1, Sc5b9 (C4d and Bb), F12, Kng1 and IgE which could be used as candidate biomarkers for the indication of direct stimulation, complement (classical and alternative), coagulation, kallikrein-kinin, and integrated pathways respectively were approved by ELISA method. And 28 differential metabolites were identified by METLIN, KEGG database, which were further approved by reference standards. Moreover, for a more detailed pathway analysis, the integrated pathway enrichment was analyzed using MetaboAnalyst 3.0, indicating XSTI-induced anaphylactoid reaction occurs via direct stimulation, complement and the kallikrein-kinin pathway and the effect substances include histamine, LTB4, uric acid and other metabolites are confirmed to be involved in arginine and proline metabolism, histidine metabolism, arachidonic acid metabolism, purine metabolism and the TCA cycle. Furthermore, separation experiments have indicated that 10-kDa molecules of XSTI are the main allergenic factor inducing an anaphylactoid reaction.