木蝴蝶素抗脓毒症潜在靶标的筛选与鉴定

目的研究木蝴蝶素的分子特性,筛选并鉴定其抗脓毒症的潜在靶标。方法通过TCMSP数据库,分析木蝴蝶素的药理学参数和分子特性及靶向预测;利用DRAR-CPI和Swiss TargetPrediction服务器进行靶标筛选,将筛选得到的共有靶标信息与OMIM、CTD和TTD数据库中已报道的与脓毒症相关疾病靶标进行匹配分析;通过dockingserver分子对接服务器对接分析涉及的相关蛋白。结果木蝴蝶素口服生物利用度(OB)为41.37%,药物相似度(DL)为0.23,具有良好的成药性;DRAR-CPI和Swiss TargetPrediction服务器筛选得到97个潜在靶标,与抗脓毒症相关的有9个,分子软件对接分析鉴定木蝴蝶素与潜在抗脓毒症靶标的自由结合能小于-5 kcal/mol的有8个,分别为PROC、CTSG、MIF、NOS3、NOS2、F9、ADORA2A和ADORA1。结论木蝴蝶素可能通过结合上述8个靶标,缓解脓毒症整体症状和炎症等水平,从而起到抗脓毒症作用。

Screening and identification of potential targets of Oroxylin against sepsis

Objective To study the molecular characteristics of Oroxylin and to screen and identify its potential targets against sepsis.Methods The pharmacologic parameters,molecular characteristics and targeting prediction of Oroxylin were analyzed by TCMSP database;DRAR-CPI and Swiss TargetPrediction servers were used to screen for targets,then the targets were matched with the reported sepsis-related disease targets from OMIM,CTD and TTD databases for analysis;thus,the docking analysis was applied to related proteins by dockingserver molecular docking server.Results The oral bioavailability(OB)and drug similarity(DL)of Oroxylin were 41.37%and 0.23,which indicated that it had good drug-forming ability;DRAR-CPI and Swiss TargetPrediction server screened out 97 potential targets,and 9 were related to anti-sepsis,according to the docking analysis of molecular software,the free binding energies of 8 targets including PROC,CTSG,MIF,NOS3,NOS2,F9,Adora2 A and Adora1 were less than-5 kcal/mol.Conclusion Oroxylin may play an anti-septic role by combining the above 8 targets to relieve the overall symptoms and inflammation of sepsis.