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目的:分析红花素的分子特性,筛选并鉴定红花素抗脓毒症的潜在靶点。方法:通过中药系统药理学分析平台(TCMSP)分析红花素的药理参数和分子特性。采用SwissTargetprediction服务器(提供化合物靶点预测的网站)和通过化学蛋白质相互作用分析来预测化学成分靶向蛋白的服务器(DRAR-CPI)筛选红花素抗脓毒症的潜在靶点,并与人类孟德尔遗传病数据库(OMIM)、毒性与基因比较数据库(CTD)和药物靶点数据库(TTD)中已发布的抗脓毒症相关疾病靶点进行匹配,筛选出红花素的抗脓毒症靶点,进一步通过分子对接服务器鉴定红花素抗脓毒症的潜在靶点。结果:红花素的口服生物利用度为41.15%,药物相似度为0.24,可旋转键数为1,表明红花素口服吸收较好,具有良好的成药性。通过SwissTargetprediction和DRAR-CPI服务器共筛选到115个潜在靶点;从OMIM、CTD和TTD 3个数据库中共获得149个疾病靶点;将两个服务器筛选出的115个红花素靶向蛋白与疾病靶向蛋白进行匹配,发现既是分子靶点又是疾病靶点的蛋白有10个,分别为凝血因子Ⅸ(F9)、腺苷A1受体(ADORA1)、一氧化氮合酶2(NOS2)、丝裂素活化蛋白激酶1(MAPK1)、组织蛋白酶G(CTSG)、中性粒细胞弹性蛋白酶(ELANE)、蛋白C(PROC)、脂钙蛋白2(LCN2)、葡萄糖-6-磷酸脱氢酶(G6PD)和前列腺素内过氧化物酶2(PTGS2)。经分子对接服务器鉴定显示,红花素具有与上述10个靶向蛋白结合的能力,为红花素抗脓毒症的潜在靶点;红花素可通过与靶向蛋白的关键氨基酸残基发生交互作用,从而发挥相应的药效。结论:红花素能够通过调节CTSG、ELANE和LCN2抑制脓毒症组织和器官损伤,通过调控ADORA1、PTGS2、NOS2和MAPK1减轻炎症,通过调控PROC和F9抑制凝血并减轻脓毒症炎症反应,通过调节G6PD改善氧化应激而减少脓毒症的发生,最终预防和治疗脓毒症。“,”Objective:To screen and identify the potential targets of carthamin against sepsis by studying the characteristics of carthamin.Methods:The pharmacological parameters and molecular characteristics of carthamin were analyzed with the aid of Traditional Chinese Medicine Systems Pharmacology (TCMSP). The targets of carthamin were screened by SwissTargetprediction (a website providing compound target prediction) and Drug Repositioning and Adverse drug Reaction via Chemical-Protein Interactome (DRAR-CPI). The anti-sepsis targets were selected from the three databases of Online Mendelian Inheritance in Man (OMIM), Comparative Toxicogenomics Database (CTD) and Therapeutic Targets Database (TTD). The targets of carthamin screened by the two websites and disease targets selected from the three databases were matched to screen the targets of carthamin against sepsis. The anti-sepsis potential targets of carthamin were identified by molecular docking software.Results:The oral bioavailability of carthamin was 41.15%, the drug-likeness was 0.24, and the rotational bond number was 1, which indicated that carthamin was well absorbed by oral administration and showed good drug formation. A total of 115 potential targets of carthamin were screened by SwissTargetprediction and DRAR-CPI; 149 disease targets were found from OMIM, CTD and TTD databases; 115 target proteins of carthamin screened by the two websites were matched with the disease targets , and 10 target proteins were found to be both molecular targets and disease targets. The 10 target proteins were coagulation factor Ⅸ (F9), adenosine A1 receptor (ADORA1), nitric oxide synthase 2 (NOS2), mitogen activity protein kinase 1 (MAPK1), cathepsin G (CTSG), neutrophil elastase (ELANE), protein C (PROC), lipocalin 2 (LCN2), glucose-6-phosphate dehydrogenase (G6PD) and prostaglandin endoperoxidase 2 (PTGS2). Molecular docking software analysis showed that carthamin had the ability to bind to the above 10 target proteins, which were potential targets of carthamin against sepsis. Carthamin could interact with the key amino acid residues of the targeted proteins, so as to play the corresponding efficacy.Conclusion:Carthamin combines with the targets could reduce the tissues and organs damage of sepsis by regulating CTSG, ELANE and LCN2, reduce inflammatory response of sepsis by regulating ADORA1, PTGS2, NOS2, MAPK1 and mediating PROC and F9 to inhibit clotting, and improve oxidative stress, reduce the incidence of sepsis by regulating G6PD, finally, prevented and treated sepsis.