Article(id=1220364309419443015, tenantId=1146029695717560320, journalId=1189982191388893191, issueId=1220364301731287745, articleNumber=null, orderNo=null, doi=10.16438/j.0513-4870.2020-0136, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=research-article, receivedDate=1581955200000, receivedDateStr=2020-02-18, revisedDate=1582300800000, revisedDateStr=2020-02-22, acceptedDate=null, acceptedDateStr=null, onlineDate=1768887124638, onlineDateStr=2026-01-20, pubDate=1583942400000, pubDateStr=2020-03-12, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1768887124638, onlineIssueDateStr=2026-01-20, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1768887124638, creator=13701087609, updateTime=1768887124638, updator=13701087609, issue=Issue{id=1220364301731287745, tenantId=1146029695717560320, journalId=1189982191388893191, year='2020', volume='55', issue='3', pageStart='349', pageEnd='536', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1768887122805, creator=13701087609, updateTime=1768957149580, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1220658015389270676, tenantId=1146029695717560320, journalId=1189982191388893191, issueId=1220364301731287745, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1220658015389270677, tenantId=1146029695717560320, journalId=1189982191388893191, issueId=1220364301731287745, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=374, endPage=383, ext={EN=ArticleExt(id=1220364311491429274, articleId=1220364309419443015, tenantId=1146029695717560320, journalId=1189982191388893191, language=EN, title=Preliminary exploration of the mechanism of Qingfei Paidu decoction against novel coronavirus pneumonia based on network pharmacology and molecular docking technology, columnId=1220364302905692867, journalTitle=Acta Pharmaceutica Sinica, columnName=Focus on Anti Novel Coronavirus Drugs Research, runingTitle=null, highlight=null, articleAbstract=
Traditional Chinese medicine (TCM) network pharmacology and molecular docking technology were applied to explore the mechanism of anti-coronavirus pneumonia (coronavirus disease 2019, COVID-19) of Qingfei Paidu decoction. The Chinese Pharmacopoeia (2015 edition) and Traditional Chinese Medicine Systems Pharmacology (TCMSP), OMIM (Online Mendelian Inheritance in Man), GeneCard, STRING, and others online databases are used for building a series of network, and selecting the core target and analyzing the signal pathway. Finally, we make molecular docking predictions for the important compounds. The results showed that the Qingfei Paidu decoction compound-pneumonia target network contained 292 compounds and 214 corresponding targets, and the core targets involved AKT1 (AKT serine/threonine kinase 1), IL6 (interleukin 6), MAPK8 (mitogen-activated protein kinase 8), MAPK1 (mitogen-activated protein kinase 1), and JUN (jun proto-oncogene). GO (Gene Ontology) function enrichment analysis yielded 858 GO entries, and KEGG (Kyoto Encyclopedia of Genes and Genomes) enrichment screening yielded 122 related pathways, including hypoxia inducible factor-1 (HIF-1) and Toll-like receptor (TLRs) signaling pathways related to pneumonia, as well as T-cell receptor (TCR) signaling pathway related to lung injury protection. The molecular docking results showed that some core compounds of the Chinese herbal medicine of Qingfei Paidu decoction have a certain degree of affinity for 2019-novel coronavirus (2019-nCoV) main protease (3C-like protease, 3CLpro) and angiotensin-converting enzyme 2 (ACE2). In this paper, we preliminarily explored the potential therapeutic mechanism for Qingfei Paidu decoction to against COVID-19 and predicted the active ingredients. We hope that the results will help to the further study on the active ingredients and mechanism of Qingfei Paidu decoction to COVID-19.
, correspAuthors=Chen-ning ZHANG, Yi-kun SUN, authorNote=null, correspAuthorsNote=null, copyrightStatement=Copyright ©2020 Acta Pharmaceutica Sinica. All rights reserved., copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, authorCompany=null, fund=null, authors=null, authorsList=Hao WU, Jia-qi WANG, Yu-wei YANG, Tian-yi LI, Yi-jia CAO, Yu-xia QU, Yu-jie JIN, Chen-ning ZHANG, Yi-kun SUN), CN=ArticleExt(id=1220364313596969025, articleId=1220364309419443015, tenantId=1146029695717560320, journalId=1189982191388893191, language=CN, title=基于网络药理学和分子对接技术初步探索“清肺排毒汤”抗新型冠状病毒肺炎作用机制, columnId=1209792669673452292, journalTitle=药学学报, columnName=聚焦抗新冠病毒药物研究, runingTitle=null, highlight=null, articleAbstract=
利用中药网络药理学和分子对接技术初步探索"清肺排毒汤"抗新型冠状病毒肺炎(coronavirus disease 2019,COVID-19)作用机制。结合中国药典(2015版)以及中药系统药理学数据库及分析平台(Traditional Chinese Medicine Systems Pharmacology,TCMSP)、OMIM(Online Mendelian Inheritance in Man)、GeneCard、STRING等在线数据库,进行一系列网络构建、核心靶点筛选以及信号通路富集分析,最后对重要化合物进行分子对接预测。结果发现,清肺排毒汤化合物-肺炎靶点网络包含292个化合物和相应靶点214个,核心靶点涉及AKT1(AKT serine/threonine kinase 1)、IL6(interleukin 6)、MAPK8(mitogen-activated protein kinase 8)、MAPK1(mitogen-activated protein kinase 1)和JUN(jun proto-oncogene)等。应用GO(Gene Ontology)数据库功能富集分析得到858个GO条目,应用KEGG(Kyoto Encyclopedia of Genes and Genomes)数据库富集筛选得到122条有关通路,其中包含低氧诱导因子-1(hypoxia inducible factor-1,HIF-1)通路、Toll样受体(Toll-like receptors,TLRs)通路等已报道与肺炎相关的通路,也包括T细胞受体(T-cell receptor,TCR)通路等与肺损伤保护相关的通路。分子对接结果显示,清肺排毒汤中药材部分核心化合物对新型冠状病毒(2019-nCoV)的3C类似蛋白酶(3C-like protease,3CLpro)和血管紧张素转换酶2(angiotensin-converting enzyme 2,ACE2)蛋白具有一定的亲和力。本文初步探索了清肺排毒汤抗COVID-19的作用机制,且预测了其药效物质基础,期待本结果能为进一步确证清肺排毒汤抗COVID-19有效成分和作用机制提供帮助。
, correspAuthors=张晨宁, 孙毅坤, authorNote=null, correspAuthorsNote=
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347: 34-41., articleTitle=Severe pneumonia mortality in elderly patients is associated with downregulation of Toll-like receptors 2 and 4 on monocytes, refAbstract=null)], funds=[Fund(id=1220394394117652971, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, awardId=19Y30, language=CN, fundingSource=十堰市科技局指导项目(19Y30), fundOrder=null, country=null)], companyList=[AuthorCompany(id=1220394385267671081, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, xref=null, ext=[AuthorCompanyExt(id=1220394385276059691, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, companyId=1220394385267671081, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1. School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China), AuthorCompanyExt(id=1220394385284448300, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, companyId=1220394385267671081, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1.北京中医药大学中药学院, 北京 102488)]), AuthorCompany(id=1220394385368334390, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, xref=null, ext=[AuthorCompanyExt(id=1220394385372528695, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, companyId=1220394385368334390, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2. Taihe Hospital, Hubei University of Medicine, Shiyan 442000, China), AuthorCompanyExt(id=1220394385376723000, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, companyId=1220394385368334390, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2.十堰市太和医院, 湖北医药学院附属医院, 湖北 十堰 442000)])], figs=[ArticleFig(id=1220394391525573022, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=EN, label=null, caption=null, figureFileSmall=wOKGsZyfXIpVD6O60A08Sg==, figureFileBig=b4HGBGNmckiPxj9yNUayzQ==, tableContent=null), ArticleFig(id=1220394391663985059, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=CN, label=Figure 1, caption=
The compound-target network diagram of Qingfei Paidu decoction (QFPDD). The pink labels represent herbs, the blue labels represent targets, the green labels represent compounds. ATR: Atractylodis macrocephalae; BUP: Bupleuri radix; CIT: Citri reticulatae pericarpium; FAR: Farfarae flos; POR: Poria; CIN: Cinnamomi ramulus; SCU: Scutellariae radix; POG: Pogostemonis herba; PIN: Pinelliae rhizoma praeparatumcum zingibere et alumine; EPH: Ephedrae herba; BEL: Belamcandae rhizoma; ZIN: Zingiberis rhizoma recens; RHI: Rhizoma gypsum fibrosum; DIO: Dioscoreae rhizoma; ARM: Armeniacae semen amarum; ASA: Asari radix et rhizoma; GLY: Glycyrrhizae radix et rhizoma praeparata cum melle; POL: Polyporus; AUR: Aurantii fructus immaturus; AST: Asteris radix et rhizoma; ALI: Alismatis rhizoma , figureFileSmall=wOKGsZyfXIpVD6O60A08Sg==, figureFileBig=b4HGBGNmckiPxj9yNUayzQ==, tableContent=null), ArticleFig(id=1220394391827562924, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=EN, label=null, caption=null, figureFileSmall=XTkvRBhYvwuvsFAtj1OtPQ==, figureFileBig=QB51HwQ74fZArymM+NK9KA==, tableContent=null), ArticleFig(id=1220394391949197747, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=CN, label=Figure 2, caption=
The protein-protein interaction (PPI) network of potential targets in Qingfei Paidu decoction. The size of each label represents its degree, the color from cold to warm represents the value of betweenness centrality, and the thickness and color of the lines represent Edge betweenness and combine-score , figureFileSmall=XTkvRBhYvwuvsFAtj1OtPQ==, figureFileBig=QB51HwQ74fZArymM+NK9KA==, tableContent=null), ArticleFig(id=1220394392070832568, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=EN, label=null, caption=null, figureFileSmall=yevcN8End3oS7Tq6UizKpQ==, figureFileBig=XeRl7rXzUFmWev5dMsbpwg==, tableContent=null), ArticleFig(id=1220394392163107263, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=CN, label=Figure 3, caption=
Module analysis results of PPI network. The quadrilateral label is a seed node, and MCODE expands from this node to find nodes that meet the requirements in its neighbor nodes. Eligible nodes are represented by round labels. The shade of each node's color represents its MCODE-score. (1. Score17.8, Nodes26, Edges222; 2. Score8.4, Nodes21, Edges84; 3. Score6, Nodes6, Edges15; 4. Score5.4, Nodes18, Edges46; 5. Score5.2, Nodes6, Edges13) , figureFileSmall=yevcN8End3oS7Tq6UizKpQ==, figureFileBig=XeRl7rXzUFmWev5dMsbpwg==, tableContent=null), ArticleFig(id=1220394392259576259, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=EN, label=null, caption=null, figureFileSmall=BqK/2xApXN4R+m7gJx0lKA==, figureFileBig=Hma7wRTUwf+Ir0hR3R00Sg==, tableContent=null), ArticleFig(id=1220394393161351628, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=CN, label=Figure 4, caption=
GO enrichment analysis and KEGG pathway analysis of potential targets in Qingfei Paidu decoction. The size of the bubbles in each bubble chart represents the gene counts of this entry, and the colors from cold to warm represent the P values from large to small. Each bubble chart is sorted by P value. GO: Gene Ontology; KEGG: Kyoto Encyclopedia of Genes and Genomes , figureFileSmall=BqK/2xApXN4R+m7gJx0lKA==, figureFileBig=Hma7wRTUwf+Ir0hR3R00Sg==, tableContent=null), ArticleFig(id=1220394393341706704, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=EN, label=null, caption=null, figureFileSmall=TNthAbm8QEmhauZPf13+Fg==, figureFileBig=TmAcS6SX885EE3x4X1/gmw==, tableContent=null), ArticleFig(id=1220394393438175697, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=CN, label=Figure 5, caption=
Four best docking results. a: Ergosterol and 3CLpro (3C-like protease); b: Shionone and 3CLpro; c: Shionone and ACE2 (angiotensin-converting enzyme 2); d: Tussilagone and ACE2. The PDB number of 3CLpro is 6LU7, and the PDB number of ACE2 is 1R42. The structure of the compound is represented by a stick, and different branches of the protein are represented by different colors. Because only the hydrogen bond is formed in figure a, the green dotted line is used to represent its hydrogen bond, and the position of the hydrogen bond with the compound in the protein is marked , figureFileSmall=TNthAbm8QEmhauZPf13+Fg==, figureFileBig=TmAcS6SX885EE3x4X1/gmw==, tableContent=null), ArticleFig(id=1220394393551421911, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
| Cluster | KEGG signaling pathway | Count | P-value | FDR/% |
| 1 | Chagas disease (American | 25 | 5.24E-16 | 7.11E-13 |
| trypanosomiasis) | | | |
| Osteoclast differentiation | 25 | 1.42E-13 | 1.82E-10 |
| Leishmaniasis | 17 | 7.66E-11 | 9.85E-08 |
| T cell receptor signaling | 19 | 2.55E-10 | 3.28E-07 |
| pathway | | | |
| B cell receptor signaling | 13 | 4.11E-07 | 5.28E-04 |
| pathway | | | |
| 2 | Pancreatic cancer | 21 | 3.71E-16 | 4.33E-13 |
| Hepatitis C | 25 | 2.01E-13 | 2.59E-10 |
| FoxO signaling pathway | 22 | 1.16E-10 | 1.49E-07 |
| Ras signaling pathway | 21 | 5.33E-06 | 6.86E-03 |
| 3 | Bladder cancer | 19 | 7.04E-18 | 9.06E-15 |
| Pancreatic cancer | 21 | 3.71E-16 | 4.33E-13 |
| Prostate cancer | 23 | 1.63E-15 | 2.14E-12 |
| Non-small cell lung cancer | 17 | 1.45E-12 | 1.86E-09 |
| Chronic myeloid leukemia | 16 | 1.00E-09 | 1.29E-06 |
| Glioma | 15 | 2.33E-09 | 2.99E-06 |
| Thyroid hormone signaling pathway | 17 | 1.20E-07 | 1.54E-04 |
| Melanoma | 13 | 5.67E-07 | 7.30E-04 |
| Endometrial cancer | 11 | 1.49E-06 | 1.92E-03 |
| 4 | TNF signaling pathway | 27 | 7.32E-18 | 9.41E-15 |
| Chagas disease (American | 25 | 5.24E-16 | 7.11E-13 |
| trypanosomiasis) | | | |
| Toxoplasmosis | 25 | 2.27E-15 | 2.85E-12 |
| Influenza A | 30 | 4.45E-15 | 5.72E-12 |
| Toll-like receptor signaling | 23 | 1.07E-13 | 1.38E-10 |
| pathway | | | |
| Pertussis | 19 | 1.48E-12 | 1.90E-09 |
| Tuberculosis | 26 | 1.84E-11 | 2.36E-08 |
| Leishmaniasis | 17 | 7.66E-11 | 9.85E-08 |
| NOD-like receptor signaling | 15 | 2.77E-10 | 3.56E-07 |
| pathway | | | |
| Salmonella infection | 16 | 8.01E-09 | 1.03E-05 |
| Epithelial cell signaling in | 12 | 2.30E-06 | 2.96E-03 |
| Helicobacter pylori infection | | | |
| RIG-I-like receptor signaling | 12 | 3.59E-06 | 4.62E-03 |
| pathway | | | |
| Herpes simplex infection | 19 | 3.67E-06 | 4.72E-03 |
| Shigellosis | 10 | 7.02E-05 | 9.03E-02 |
| Cytosolic DNA-sensing | 9 | 4.10E-04 | 5.26E-01 |
| pathway | | | |
| 5 | Chronic myeloid leukemia | 16 | 1.00E-09 | 1.29E-06 |
| Acute myeloid leukemia | 13 | 3.59E-08 | 4.62E-05 |
| B cell receptor signaling | 13 | 4.11E-07 | 5.28E-04 |
| pathway | | | |
), ArticleFig(id=1220394393668862428, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=CN, label=Table 1, caption=
Cluster analysis of KEGG analysis results. FDR: False discovery rate
, figureFileSmall=null, figureFileBig=null, tableContent=
| Cluster | KEGG signaling pathway | Count | P-value | FDR/% |
| 1 | Chagas disease (American | 25 | 5.24E-16 | 7.11E-13 |
| trypanosomiasis) | | | |
| Osteoclast differentiation | 25 | 1.42E-13 | 1.82E-10 |
| Leishmaniasis | 17 | 7.66E-11 | 9.85E-08 |
| T cell receptor signaling | 19 | 2.55E-10 | 3.28E-07 |
| pathway | | | |
| B cell receptor signaling | 13 | 4.11E-07 | 5.28E-04 |
| pathway | | | |
| 2 | Pancreatic cancer | 21 | 3.71E-16 | 4.33E-13 |
| Hepatitis C | 25 | 2.01E-13 | 2.59E-10 |
| FoxO signaling pathway | 22 | 1.16E-10 | 1.49E-07 |
| Ras signaling pathway | 21 | 5.33E-06 | 6.86E-03 |
| 3 | Bladder cancer | 19 | 7.04E-18 | 9.06E-15 |
| Pancreatic cancer | 21 | 3.71E-16 | 4.33E-13 |
| Prostate cancer | 23 | 1.63E-15 | 2.14E-12 |
| Non-small cell lung cancer | 17 | 1.45E-12 | 1.86E-09 |
| Chronic myeloid leukemia | 16 | 1.00E-09 | 1.29E-06 |
| Glioma | 15 | 2.33E-09 | 2.99E-06 |
| Thyroid hormone signaling pathway | 17 | 1.20E-07 | 1.54E-04 |
| Melanoma | 13 | 5.67E-07 | 7.30E-04 |
| Endometrial cancer | 11 | 1.49E-06 | 1.92E-03 |
| 4 | TNF signaling pathway | 27 | 7.32E-18 | 9.41E-15 |
| Chagas disease (American | 25 | 5.24E-16 | 7.11E-13 |
| trypanosomiasis) | | | |
| Toxoplasmosis | 25 | 2.27E-15 | 2.85E-12 |
| Influenza A | 30 | 4.45E-15 | 5.72E-12 |
| Toll-like receptor signaling | 23 | 1.07E-13 | 1.38E-10 |
| pathway | | | |
| Pertussis | 19 | 1.48E-12 | 1.90E-09 |
| Tuberculosis | 26 | 1.84E-11 | 2.36E-08 |
| Leishmaniasis | 17 | 7.66E-11 | 9.85E-08 |
| NOD-like receptor signaling | 15 | 2.77E-10 | 3.56E-07 |
| pathway | | | |
| Salmonella infection | 16 | 8.01E-09 | 1.03E-05 |
| Epithelial cell signaling in | 12 | 2.30E-06 | 2.96E-03 |
| Helicobacter pylori infection | | | |
| RIG-I-like receptor signaling | 12 | 3.59E-06 | 4.62E-03 |
| pathway | | | |
| Herpes simplex infection | 19 | 3.67E-06 | 4.72E-03 |
| Shigellosis | 10 | 7.02E-05 | 9.03E-02 |
| Cytosolic DNA-sensing | 9 | 4.10E-04 | 5.26E-01 |
| pathway | | | |
| 5 | Chronic myeloid leukemia | 16 | 1.00E-09 | 1.29E-06 |
| Acute myeloid leukemia | 13 | 3.59E-08 | 4.62E-05 |
| B cell receptor signaling | 13 | 4.11E-07 | 5.28E-04 |
| pathway | | | |
), ArticleFig(id=1220394393769525727, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
| Qingfei Paidu decoction | Compound | Molecular formula | CAS | Binding energy values (3CLpro) | Binding energy values (ACE2) |
| Pogostemonis herba | Patchouli alcohol | C15H26O | 5986-55-0 | -5.68 | -5.09 |
| Bupleuri radix | Saikosaponin A | C42H68O13 | 20736-09-8 | -2.69 | -1.62 |
| Saikosaponin B | C42H68O13 | 58558-08-0 | -6.19 | -4.57 |
| Citri reticulatae pericarpium | Hesperidin | C28H34O15 | 520-26-3 | -1.6 | -0.55 |
| Belamcandae rhizoma | Irisflorentin | C20H18O8 | 41743-73-1 | -4.83 | -4.09 |
| Poria | Pachymic acid | C33H52O5 | 29070-92-6 | -4.67 | -3.5 |
| Glycyrrhizae radix et rhizoma Praeparata cum melle | Glycyrrhizic acid | C42H62O16 | 1405-86-3 | -4.82 | -3.2 |
| Cinnamomi ramulus | trans-Cinnamaldehyde | C9H8O | 14371-10-9 | -4.04 | -3.71 |
| Pinelliae rhizoma praeparatumcum zingibere et alumine | Succinic acid | C4H6O4 | 110-15-6 | -2.57 | -1.26 |
| Scutellariae radix | Baicalin | C21H18O11 | 21967-41-9 | -2.97 | -1.58 |
| Zingiberis rhizoma recens | 6-Gingerol | C17H26O4 | 23513-14-6 | -2.67 | -2.38 |
| 8-Gingerol | C43H32O20 | 30462-35-2 | -1.07 | -0.95 |
| 10-Gingerol | C21H34O4 | 23513-15-7 | -1.58 | -1.04 |
| Farfarae flos | Tussilagone | C23H34O5 | 104012-37-5 | -3.29 | -5.54 |
| Armeniacae semen amarum | Amygdalin | C20H27NO11 | 29883-15-6 | -2.13 | -0.77 |
| Polyporus | Ergosterol | C28H44O | 57-87-4 | -6.46 | -6.1 |
| Aurantii fructus immaturus | Synephrine | C9H13NO2 | 94-07-5 | -4.14 | -4.31 |
| Asari radix et rhizoma | Asarinin | C20H18O6 | 133-05-1 | -5 | -5.46 |
| Ephedrae herba | Ephedrine hydrochloride | C10H16ClNO | 50-98-6 | -3.57 | -5.09 |
| (1S, 2S)-(+)-Pseudoephedrine hydrochloride | C10H16ClNO | 345-78-8 | -3.54 | -3.93 |
| Asteris radix et rhizoma | Shionone | C30H50O | 10376-48-4 | -6.85 | -6.76 |
| Alismatis rhizoma | 23-O-Acetylalisol B | C32H50O5 | 19865-76-0 | -5.78 | -4.57 |
| Atractylodis macrocephalae | Atractylon | C15H20O | 6989-21-5 | - | - |
| Atractylenolide-1 | C15H18O2 | 73069-13-3 | - | - |
| Rhizoma gypsum fibrosum | - | - | - | - | - |
| Dioscoreae rhizoma | - | - | - | - | - |
), ArticleFig(id=1220394393912132068, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1220364309419443015, language=CN, label=Table 2, caption=
Docking results of quality control compounds in Qingfei Paidu decoction
, figureFileSmall=null, figureFileBig=null, tableContent=
| Qingfei Paidu decoction | Compound | Molecular formula | CAS | Binding energy values (3CLpro) | Binding energy values (ACE2) |
| Pogostemonis herba | Patchouli alcohol | C15H26O | 5986-55-0 | -5.68 | -5.09 |
| Bupleuri radix | Saikosaponin A | C42H68O13 | 20736-09-8 | -2.69 | -1.62 |
| Saikosaponin B | C42H68O13 | 58558-08-0 | -6.19 | -4.57 |
| Citri reticulatae pericarpium | Hesperidin | C28H34O15 | 520-26-3 | -1.6 | -0.55 |
| Belamcandae rhizoma | Irisflorentin | C20H18O8 | 41743-73-1 | -4.83 | -4.09 |
| Poria | Pachymic acid | C33H52O5 | 29070-92-6 | -4.67 | -3.5 |
| Glycyrrhizae radix et rhizoma Praeparata cum melle | Glycyrrhizic acid | C42H62O16 | 1405-86-3 | -4.82 | -3.2 |
| Cinnamomi ramulus | trans-Cinnamaldehyde | C9H8O | 14371-10-9 | -4.04 | -3.71 |
| Pinelliae rhizoma praeparatumcum zingibere et alumine | Succinic acid | C4H6O4 | 110-15-6 | -2.57 | -1.26 |
| Scutellariae radix | Baicalin | C21H18O11 | 21967-41-9 | -2.97 | -1.58 |
| Zingiberis rhizoma recens | 6-Gingerol | C17H26O4 | 23513-14-6 | -2.67 | -2.38 |
| 8-Gingerol | C43H32O20 | 30462-35-2 | -1.07 | -0.95 |
| 10-Gingerol | C21H34O4 | 23513-15-7 | -1.58 | -1.04 |
| Farfarae flos | Tussilagone | C23H34O5 | 104012-37-5 | -3.29 | -5.54 |
| Armeniacae semen amarum | Amygdalin | C20H27NO11 | 29883-15-6 | -2.13 | -0.77 |
| Polyporus | Ergosterol | C28H44O | 57-87-4 | -6.46 | -6.1 |
| Aurantii fructus immaturus | Synephrine | C9H13NO2 | 94-07-5 | -4.14 | -4.31 |
| Asari radix et rhizoma | Asarinin | C20H18O6 | 133-05-1 | -5 | -5.46 |
| Ephedrae herba | Ephedrine hydrochloride | C10H16ClNO | 50-98-6 | -3.57 | -5.09 |
| (1S, 2S)-(+)-Pseudoephedrine hydrochloride | C10H16ClNO | 345-78-8 | -3.54 | -3.93 |
| Asteris radix et rhizoma | Shionone | C30H50O | 10376-48-4 | -6.85 | -6.76 |
| Alismatis rhizoma | 23-O-Acetylalisol B | C32H50O5 | 19865-76-0 | -5.78 | -4.57 |
| Atractylodis macrocephalae | Atractylon | C15H20O | 6989-21-5 | - | - |
| Atractylenolide-1 | C15H18O2 | 73069-13-3 | - | - |
| Rhizoma gypsum fibrosum | - | - | - | - | - |
| Dioscoreae rhizoma | - | - | - | - | - |
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