Abstract:Using computer virtual screening technology,to establish a screening model of potential allergic components based on MrgrpX2 and to screen 13 components in Shuanghuanglian injection were virtually.Methods:AutoDock Vina software and LigPlot+software was used,with MrgrpX2 as the target protein.Virtual molecular docking screening of each monomer component was carried out,and the binding energy between the receptor and the ligand was calculated.The type of intermolecular interaction was analyzed.Results:The results of molecular docking showed that the binding energies of 13 monomer components were forsythin A,baicalin,scutellarin,rutin,forsythin,baicalein,luteolin,cryptochlorogenic acid,and neochlorogen.Acid,wogonin,hyperoside,chlorogenic acid and caffeic acid,the intermolecular interactions were mainly Pi-Pi interaction,hydrogen bond interaction and hydrophobic interaction.Conclusion:The established screening model based on MrgrpX2 can be used to assist the preliminary screening of potential allergy-like components.The selected forsythoside A in Shuanghuanglian Injection has higher levels of forsythin A in these 13 monomer components than the key allergic receptor MrgrpX2.Affinity indicates that there may be a higher risk of allergy-causing,and it is worthy of in-depth study.