Identification of chemical constituents and blood components of aqueous extracts of Yueju Pills by UPLC-LTQ-Orbitrap-MS
OBJECTIVE To systematically analyze the chemical constituents and blood components of aqueous extract of Yueju Pills(YP)and provide rationales for elucidating its antidiabetic pharmacological mechanism.METHODS Based upon UPLC-LTQ-Orbitrap-MS technology,in conjunctions with reference substances,fragment ion information,databases and related literature information,chemical components of YP were identified by Xcalibur 2.1 software.And its blood components were analyzed by comparing blank and drug-containing sera.The databases of PharmMapper and SwissTargetPrediction were uti-lized for screening the targets of blood components of YP for treating diabetes mellitus(DM),Cytoscape software was employed for performing network topology analysis and screening key targets.And Autodock Vina software was utilized for performing molecular docking between representative blood components and key targets.RESULTS A total of 116 constituents were identi-fied in aqueous extract of YP,including flavonoids,iridoids,organic acids and nucleosides,etc.The sources of Chinese medi-cines for all compounds in aqueous extract of YP were assigned.As a result,34 blood components were detected.There were 37 key therapeutic targets of YP and the docking results of caffeic acid,gardenoside,baicalin and berberine with PPARγ,AKT1 and TNF were excellent(binding energy＜-20 kJ·mol-1).CONCLUSION By systematically analyzing the chemical constituents and blood components of aqueous extract of YP,34 blood components may be the potential active antidiabetic components of YP.
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