Metabolomics of Oroxylum indicum

Oroxylum indicum root and leaf extracts were subjected to LC-MS/MS and HRMS analysis. The reports showed that the abundance of flavonoids present in both extracts was tissue-specific. Upon storage there was a gradual decrease in the content of the flavonoids, however, root profiles showed stability of specialized metabolites at higher levels than leaf profile. Docking of 7 human inflammatory enzymes with 69 specialized metabolites of Oroxylum indicum showed that Oroxin A was a significant anti-inflammatory metabolite abundant in old roots, and was docked with all the enzymes. Supplementary table 1 displays LC-MS/MS analysis, Supplementary Table 2 shows binding energies of all 69 metabolites docked with 7 human inflammatory enzymes, and Supplementary Table 3 shows HRMS results of m/z values w.r.t to the intensities found in Young and old stored and fresh leaf profile, young and old , stored and fresh root profiles.

本研究对木蝴蝶（Oroxylum indicum）的根与叶提取物开展了液相色谱-串联质谱（LC-MS/MS）与高分辨质谱（HRMS）分析。结果表明，两种提取物中黄酮类化合物的丰度均具有组织特异性。在储存过程中，黄酮类化合物的含量会逐渐下降；但相较叶片提取物的代谢谱，根提取物中的特化代谢物不仅含量更高，且稳定性更优。将69种木蝴蝶特化代谢物与7种人类炎症相关酶进行分子对接后发现，奥萝辛A（Oroxin A）作为关键抗炎代谢物，在老根提取物中丰度较高，且可与全部7种酶完成对接。补充表1展示了LC-MS/MS分析结果，补充表2列出了69种代谢物与7种人类炎症酶对接的结合能数据，补充表3则呈现了新鲜与储存处理后的幼龄、老龄叶片及根提取物的HRMS结果，包含质荷比（m/z）及其对应信号强度。