基于文献挖掘与分子对接技术的瑶药“十八钻”抗新型冠状病毒活性成分筛选

Screening active components of anti-SARS-CoV-2 from Yao medicine named “eighteen zuan” by literature mining and molecular docking technology

目的采用文献挖掘与分子对接技术相结合的方法筛选瑶药"十八钻"中潜在的抗新型冠状病毒(SARS-CoV-2)活性成分及寻找潜在的治疗新型冠状病毒肺炎(COVID-19)的瑶药。方法依据瑶医传统用法及临床实践以瑶药"十八钻"为候选药物,通过文献挖掘与TCMSP、ETCM、TCMID、NPASS数据库搜集整理瑶药"十八钻"的化学成分。将搜集到的成分分别与SARS-Co V-2 3CL水解酶(Mpro)及血管紧张素转化酶2(ACE2)进行分子对接。收集两者对接得分值排名前50的成分构建中药-成分-靶点网络图,以优选活性成分,推测关键瑶药。结果通过文献挖掘与中药数据库搜集共得到902个化学成分,通过分子对接得到与Mpro结合较好的成分219个,与ACE2结合较好的成分448个,其中槲皮素-3-O-α-L-呋喃阿拉伯糖苷、山柰酚-3-O-α-D-吡喃阿拉伯糖苷、鞣酸、胭脂虫酸、绿原酸、芦丁、西阿尼醇等成分对SARS-CoV-2具有潜在的抑制作用,关键的活性成分主要来源于双钩钻、槟榔钻、大钻、地钻、白钻、小红钻、小钻、九龙钻、四方钻等瑶药。结论从瑶药"十八钻"中筛选出潜在的抗SARS-CoV-2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 potential anti-SARS-CoV-2 active components of Yao medicine "eighteen zuan" and find the potential traditional Chinese medicine for the treatment of COVID-19 by the combination of literature mining and molecular docking technology. Methods The chemical constituents of named "eighteen zuan" were collected and sorted out through literature mining and TCMSP, ETCM, TCMID, and NPASS databases. The collected components were docked with SARS-Co V-2 3 CL hydrolase(Mpro) and angiotensin converting enzyme 2(ACE2) respectively. The components with the top 50 of the two docking scores were collected to construct the traditional Chinese medicine-component-target network diagram, optimize the active components, and speculate the key traditional Chinese medicine. Results A total of 902 chemical constituents were obtained through literature mining and traditional Chinese medicine database collection. A total of 219 components that can bind well to Mpro and 448 components that can bind well to ACE2 were obtained by molecular docking. Among them, quercetin 3-O-α-L-arabinofuranoside, kaempferol 3-O-α-D-arabinopyranoside, tannin, coccinic acid, chlorogenic acid, rutin, and cianidanol have potential inhibitory effect on SARS-CoV-2. The key active ingredients mainly came from the follow Yao medicine: "shuang gou zuan", "bing lang zuan", "da zuan", "di zuan", "bai zuan", "xiao hong zuan", "xiao zuan", "jiu long zuan", and "si fang zuan". Conclusion The potential monomers of anti-novel coronavirus traditional Chinese medicine were screened from Yao medicine "eighteen zuan", which can provide reference for searching for small molecular inhibitors of Mpro and ACE2 and speculating potential anti-COVID-19 traditional Chinese medicine.