摘要
目的:筛选藏药治疗新型冠状病毒肺炎(COVID-19)的核心药物及其潜在活性成分。方法:采用数据挖掘技术,挖掘防治COVID-19藏医防治方案中的藏药核心药物;运用分子对接技术,收集核心药物活性成分,将活性成分作为配体与COVID-19 3CL水解酶(Mpro)和血管紧张素转换酶2(ACE2)受体进行分子对接筛选。结果:全国先后共颁布6套藏医防治COVID-19方案,共有60种藏药方剂,其组方药物频次中诃子出现最多,其次是红花、藏木香等;在此筛选基础上结合藏医古籍文献,进一步筛选抗COVID-19核心药物,结果发现铁棒锤、榜嘎、莪达夏、安息香、角茴香、翼首草等7味藏药明确记载具有治疗瘟疫的功效。7味藏药共收集到148个化合物,其中柚皮素、二氢查耳酮、丁香苷、刺槐素等与COVID-19靶点结合力最强,达到特异性结合强度,其活性成分主要来源于莪达夏、榜嘎、翼首草等藏药。结论:从藏药中筛选潜在的抗COVID-19中药单体,为寻找Mpro和ACE2的中药小分子抑制剂以及推测潜在抗COVID-19中药提供参考。
Objective:To screen the core drugs and potential active ingredients of Tibetan medicine for the treatment of novel coronavirus pneumonia(COVID-19).Method:Use data mining technology to mine the core drugs of Tibetan medicine in the COVID-19 prevention and treatment plan;use molecular docking technology to collect the active ingredients of the core drugs,and use the active ingredients as ligands with COVID-193CL hydrolase(Mpro)and Angiotensinconverting enzyme 2(ACE2)receptor for molecular docking screening.Results:A total of 6 sets of Tibetan medicine prevention and treatment plans for COVID-19 have been promulgated nationwide,with a total of 60 Tibetan medicine prescriptions.Among the prescription medicines,myrobalan appears the most frequently,followed by safflower and Tibetan wood incense.On the basis of this screening,combined with Tibetan medicine Ancient literatures further screened the core anti-COVID-19 drugs,and found that seven Tibetan medicines,such as iron stick hammer,Bangga,edaxia,benzoin,horned fennel,and wing head grass,clearly record the efficacy of treating plague.7 A total of 148 compounds have been collected from flavour and Tibetan medicine,among which naringenin,dihydrochalcone,syringin,and locustin have the strongest binding force to the COVID-19 target,achieving specific binding strength,and the main source of active ingredients Tibetan medicines such as Yuerdaxia,Bangga,and Yishoucao.Conclusion:Screening potential anti-COVID-19 Chinese medicine monomers from Tibetan medicine provides a reference for searching for small-molecule inhibitors of Mpro and ACE2 Chinese medicine and predicting potential anti-COVID-19 Chinese medicines.
作者
卓玛草
贡保东知
完么才让
阿达
加羊加措
曾商禹
张云森
ZHUOMA Cao;Gönpo Dhondrup;WANME Cairang;A Da;GYANG Gyatso;ZENG Shangyu;ZHANG Yunsen(College of Tibetan medicine,Gansu University of traditional Chinese Medicine,Gansu Gannan 747000,China;Gansu University of Traditional Chinese Medicine,Gansu Lanzhou 730000,China;School of ethnic medicine,Chengdu University of traditional Chinese Medicine,Sichuan Chengdou,611130,China)
出处
《中医药临床杂志》
2020年第12期2390-2397,共8页
Clinical Journal of Traditional Chinese Medicine
基金
甘肃省高等学校创新能力提升项目(2020A-076)
甘肃省中医药研究中心(zyzx-2020-zx29)
甘肃省高等学校产业支撑计划项目(2020C-36)。
