摘要
目的研究苏荠黄酮的分子特性,筛选并鉴定苏荠黄酮抗新型冠状病毒肺炎并发症-脓毒症的潜在靶点。方法通过TCMSP数据库分析苏荠黄酮的药理参数和分子特性;通过Swiss Targetprediction和DRAR-CPI软件筛选苏荠黄酮抗脓毒症的潜在靶点;通过OMIM、CTD和TTD数据库中已报道的与抗脓毒症相关疾病靶标进行筛选苏荠黄酮抗脓毒症的靶点,进一步通过分子对接软件鉴定苏荠黄酮抗脓毒症的潜在靶点。结果苏荠黄酮口服生物利用率为44.09%,药物相似度为0.25,具有很好的成药性;通过Swiss Targetprediction和DRAR-CPI软件共筛选到108个潜在靶点,与脓毒症直接相关的靶点有9个,经分子对接软件鉴定F9、ADORA1、ADORA2A、NOS2、NOS3、CTSG、PROC、SERPINE1和PTGS2为苏荠黄酮抗脓毒症的潜在靶点。结论苏荠黄酮能通过与筛选的9个靶标进行结合,通过调控ADORA1、ADORA2A、PTGS2、CTSG、NOS2和NOS3减少炎症,调控PROC、SERPINE1和F9抑制凝血并较少脓毒症的炎症反应及降低脓毒症凝血疾病,最终预防和治疗脓毒症。该研究为新型冠状病毒肺炎患者脓毒症并发症的预治研究奠定基础,具有良好的研究前景。
Objective The potential targets of moslosooflavone against COVID-19 complicated with sepsis was optimized and identified by studying the characteristics of carthamin.Methods The pharmacological parameters and molecular characteristics of moslosooflavone were analyzed with the aid of TCMSP database.The potential targets of moslosooflavone were optimized with the help of Swiss Targetprediction and DRAR-CPI software,and the anti-sepsis targets of moslosooflavone were screened by OMIM,CTD and TTD databases.The anti-sepsis potential target was identified by molecular docking software.Results The oral bioavailability was 44.09%and the drug-likeness was 0.25,indicating that carthamin showed good drug formation.Ten potential targets were optimized by Swiss Targetprediction and DRAR-CPI software.Nine targets were directly related to sepsis.F9,ADORA1,ADORA2 A,NOS2,NOS3,CTSG,PROC,SERPINE1 and PTGS2 were identified as the potential targets for anti-sepsis of moslosooflavone by molecular docking software.Conclusion Moslosooflavone connects with the target could regulate ADORA1,ADORA2 A,PTGS2,CTSG,NOS2 and NOS3 to reduce the inflammatory response,and regulate PROC,SERPINE1 and F9 to inhibit clotting and reduce the inflammatory response of sepsis,and finally prevent and treat COVID-19 complicated with sepsis.
作者
陈桂荣
刘雨浓
徐煜彬
窦德强
CHEN Guirong;LIU Yunong;XU Yubin;DOU Deqiang(Liaoning University of Traditional Chinese Medicine,Dalian 116600,Liaoning,China;Taizhou Central Hospital,Affiliated Hospital of Taizhou University,Taizhou 318000,Zhejiang,China)
出处
《辽宁中医杂志》
CAS
2021年第7期166-169,259,共5页
Liaoning Journal of Traditional Chinese Medicine
基金
国家自然科学基金青年科学基金资助项目(81303205,81803681)
沈阳市科技计划项目(18-013-078)
辽宁省高等学校创新人才计划项目(LR2017002)
关键词
苏荠黄酮
靶点
计算钓靶法
脓毒症
moslosooflavone
target
computational target fishing
sepsis
