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Article(id=1319291289259061692, tenantId=1146029695717560320, journalId=1255847919539208197, issueId=1319291166823142311, articleNumber=null, orderNo=null, doi=10.13193/j.issn.1673-7717.2026.09.045, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=null, receivedDateStr=null, revisedDate=null, revisedDateStr=null, acceptedDate=null, acceptedDateStr=null, onlineDate=1792473154605, onlineDateStr=2026-10-20, pubDate=1788969600000, pubDateStr=2026-09-10, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1792473154605, onlineIssueDateStr=2026-10-20, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1792473154605, creator=13701087609, updateTime=1792473154605, updator=13701087609, issue=Issue{id=1319291166823142311, tenantId=1146029695717560320, journalId=1255847919539208197, year='2026', volume='44', issue='9', pageStart='1', pageEnd='258', issueExtLink='null', onlineDate='null', pubDate='1788969600000', pubDateStr='2026-09-10', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=1, specialIssue=null, createTime=1792473125414, creator='13701087609', updateTime=1792473357559, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1319292140618896016, tenantId=1146029695717560320, journalId=1255847919539208197, issueId=1319291166823142311, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1319292140618896017, tenantId=1146029695717560320, journalId=1255847919539208197, issueId=1319291166823142311, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=242, endPage=246, ext={EN=ArticleExt(id=1319291289464582589, articleId=1319291289259061692, tenantId=1146029695717560320, journalId=1255847919539208197, language=EN, title=Research of Affinity Between CNR and Flavonoids and Phenolic Acids from Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata) via Molecular Docking and SPR Experimental Verification, columnId=1256183365644968140, journalTitle=Chinese Archives of Traditional Chinese Medicine, columnName=Platform of Provincial Project, runingTitle=null, highlight=null, articleAbstract=
Objective

This study centered on cannabinoid receptors (CNRs) and aimed to screen small molecular compounds associated with flavonoids and phenolic acids derived from Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata) for the treatment of rheumatoid arthritis (RA) through molecular docking and surface plasmon resonance (SPR) techniques. Based on the obtained results, the differences in the binding affinities of these compounds to CNR1 or CNR2 were compared.

Methods

Three flavonoids and phenolic acids, namely daidzin, daidzein and curcumin, were identified from Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata) using a nontargeted UPLCMS metabolomics approach, which were confirmed as small molecular ligands. Subsequently, the molecular docking was employed to predict the binding modes between these compounds and CNRs. Their pharmacokinetic properties, toxicity profiles and drug-likeness were further predicted using relevant bioinformatics methods. The differences in the binding stabilities of these compounds to CNR1 or CNR2 were evaluated through molecular dynamics simulations. Finally, the stabilities of the complexes formed between the three flavonoids and phenolic acids and CNR1 (or CNR2) were verified by SPR.

Results

The findings from molecular docking and molecular dynamics simulations demonstrated that the stabilities of the daidzin-CNR2, daidzein-CNR2 and curcumin-CNR2 complexes were higher than those of the daidzin-CNR1, daidzein-CNR1 and curcumin-CNR1 complexes, respectively. Further SPR results indicated that the dissociation constant value of the daidzin-CNR2 complex (10.19 μmol) was lower than that of the daidzin-CNR1 complex (19.67 μmol), suggesting a higher affinity of the daidzin-CNR2 complex compared to the daidzin-CNR1 complex.

Conclusion

The compound daidzin from Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata), which was stably bound to CNR2, was reconfirmed via high-throughput biological informatic approach and SPR experiment. These results offer new perspectives for the application of Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata) in the treatment of RA.

, authors=Jie YANG1, Lei MA2, Qingmei LIU2, Hongyu CHEN1, Mao YE1, Weijun DING3, Wei YI2, authorsList=Jie YANG, Lei MA, Qingmei LIU, Hongyu CHEN, Mao YE, Weijun DING, Wei YI, authorCompany=null, correspAuthors=Wei YI, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, 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, fund=null), CN=ArticleExt(id=1319291289791738302, articleId=1319291289259061692, tenantId=1146029695717560320, journalId=1255847919539208197, language=CN, title=基于分子对接与SPR实验研究祛风通络药对天麻-附子中黄酮酚化合物与CNR结合的亲和力, columnId=1256183369033965799, journalTitle=中华中医药学刊, columnName=省级项目平台, runingTitle=null, highlight=null, articleAbstract=
目的

以大麻素受体（cannabinoid receptor，CNR）为靶标，通过虚拟筛选和表面等离子共振实验（surface plasmon resonance，SPR），从祛风通路药对天麻-附子中筛选治疗类风湿性关节炎（rheumatoid arthritis，RA）的小分子黄酮酚化合物（配体），比较小分子化合物与CNR1和CNR2结合的差异性。

方法

通过UPLC-MS非靶向代谢组学技术获取天麻-附子中3种黄酮酚化合物，即大豆苷、大豆苷元和姜黄素，确定为小分子化合物（配体）。运用分子对接研究3种黄酮酚化合物与CNR的结合模式，并进一步预测其药动学性质、类药性和毒性。采用分子动力学模拟评估3种小分子化合物与CNR1或CNR2结合稳定性的差异性。最后，采用SPR实验验证3种黄酮酚小分子化合物与CNR1或CNR2结合的稳定性。

结果

分子对接与分子动力学模拟结果显示，大豆苷-CNR2、大豆苷元-CNR2和姜黄素-CNR2复合物的稳定性分别高于大豆苷-CNR1、大豆苷元-CNR1和姜黄素-CNR1复合物。SPR实验结果证实，大豆苷-CNR2复合物的值10.19 μmol低于大豆苷-CNR1复合物的值19.67 μmol，提示大豆苷-CNR2复合物的结合稳定性高于大豆苷-CNR1复合物。

结论

经高通量生物信息技术与SPR实验证实，与CNR2结合稳定性较高的天麻-附子活性成分为大豆苷。研究为天麻-附子活性成分治疗类风湿性关节炎提供了新借鉴。

, authors=杨杰1, 马磊2, 刘青妹2, 陈虹雨1, 叶茂1, 丁维俊3, 易伟2, authorsList=杨杰, 马磊, 刘青妹, 陈虹雨, 叶茂, 丁维俊, 易伟, authorCompany=null, correspAuthors=易伟, authorNote=

杨杰（1976-），男，四川广汉人，教授，硕士，研究方向：分子生物学在中医药中的应用。

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易伟（1983-），男，湖南邵阳人，教授，博士研究生导师，博士，研究方向：药物化学。E-mail：。
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杨杰（1976-），男，四川广汉人，教授，硕士，研究方向：分子生物学在中医药中的应用。

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杨杰（1976-），男，四川广汉人，教授，硕士，研究方向：分子生物学在中医药中的应用。

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基于分子对接与SPR实验研究祛风通络药对天麻-附子中黄酮酚化合物与CNR结合的亲和力
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杨杰 1 , 马磊 2 , 刘青妹 2 , 陈虹雨 1 , 叶茂 1 , 丁维俊 3 , 易伟 2
中华中医药学刊 | 省级项目平台 2026,44(9): 242-246
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中华中医药学刊 |省级项目平台 2026 , 44 (9) : 242 -246
基于分子对接与SPR实验研究祛风通络药对天麻-附子中黄酮酚化合物与CNR结合的亲和力
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杨杰（1976-），男，四川广汉人，教授，硕士，研究方向：分子生物学在中医药中的应用。

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杨杰1, 马磊2, 刘青妹2, 陈虹雨1, 叶茂1, 丁维俊3, 易伟2
作者信息
  • 1.毕节医学高等专科学校，贵州　毕节　551700
  • 2.广州医科大学，广东　广州　511436
  • 3.成都中医药大学，四川　成都　610075
通讯作者:
易伟（1983-），男，湖南邵阳人，教授，博士研究生导师，博士，研究方向：药物化学。E-mail：。
作者简介:

杨杰（1976-），男，四川广汉人，教授，硕士，研究方向：分子生物学在中医药中的应用。

Research of Affinity Between CNR and Flavonoids and Phenolic Acids from Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata) via Molecular Docking and SPR Experimental Verification
Jie YANG1, Lei MA2, Qingmei LIU2, Hongyu CHEN1, Mao YE1, Weijun DING3, Wei YI2
Affiliations
  • 1.Bijie Medical College, Bijie 551700, Guizhou, China
  • 2.Guangzhou Medical University, Guangzhou 511436, Guangdong, China
  • 3.Chengdu University of Traditional Chinese Medicine, Chengdu 610075, Sichuan, China
出版时间: 2026-09-10 doi: 10.13193/j.issn.1673-7717.2026.09.045
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摘要
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目的

以大麻素受体（cannabinoid receptor，CNR）为靶标，通过虚拟筛选和表面等离子共振实验（surface plasmon resonance，SPR），从祛风通路药对天麻-附子中筛选治疗类风湿性关节炎（rheumatoid arthritis，RA）的小分子黄酮酚化合物（配体），比较小分子化合物与CNR1和CNR2结合的差异性。

方法

通过UPLC-MS非靶向代谢组学技术获取天麻-附子中3种黄酮酚化合物，即大豆苷、大豆苷元和姜黄素，确定为小分子化合物（配体）。运用分子对接研究3种黄酮酚化合物与CNR的结合模式，并进一步预测其药动学性质、类药性和毒性。采用分子动力学模拟评估3种小分子化合物与CNR1或CNR2结合稳定性的差异性。最后，采用SPR实验验证3种黄酮酚小分子化合物与CNR1或CNR2结合的稳定性。

结果

分子对接与分子动力学模拟结果显示，大豆苷-CNR2、大豆苷元-CNR2和姜黄素-CNR2复合物的稳定性分别高于大豆苷-CNR1、大豆苷元-CNR1和姜黄素-CNR1复合物。SPR实验结果证实，大豆苷-CNR2复合物的值10.19 μmol低于大豆苷-CNR1复合物的值19.67 μmol，提示大豆苷-CNR2复合物的结合稳定性高于大豆苷-CNR1复合物。

结论

经高通量生物信息技术与SPR实验证实，与CNR2结合稳定性较高的天麻-附子活性成分为大豆苷。研究为天麻-附子活性成分治疗类风湿性关节炎提供了新借鉴。

分子对接  /  分子动力学模拟  /  表面等离子共振  /  大麻素受体  /  天麻-附子  /  活性成分
Objective

This study centered on cannabinoid receptors (CNRs) and aimed to screen small molecular compounds associated with flavonoids and phenolic acids derived from Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata) for the treatment of rheumatoid arthritis (RA) through molecular docking and surface plasmon resonance (SPR) techniques. Based on the obtained results, the differences in the binding affinities of these compounds to CNR1 or CNR2 were compared.

Methods

Three flavonoids and phenolic acids, namely daidzin, daidzein and curcumin, were identified from Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata) using a nontargeted UPLCMS metabolomics approach, which were confirmed as small molecular ligands. Subsequently, the molecular docking was employed to predict the binding modes between these compounds and CNRs. Their pharmacokinetic properties, toxicity profiles and drug-likeness were further predicted using relevant bioinformatics methods. The differences in the binding stabilities of these compounds to CNR1 or CNR2 were evaluated through molecular dynamics simulations. Finally, the stabilities of the complexes formed between the three flavonoids and phenolic acids and CNR1 (or CNR2) were verified by SPR.

Results

The findings from molecular docking and molecular dynamics simulations demonstrated that the stabilities of the daidzin-CNR2, daidzein-CNR2 and curcumin-CNR2 complexes were higher than those of the daidzin-CNR1, daidzein-CNR1 and curcumin-CNR1 complexes, respectively. Further SPR results indicated that the dissociation constant value of the daidzin-CNR2 complex (10.19 μmol) was lower than that of the daidzin-CNR1 complex (19.67 μmol), suggesting a higher affinity of the daidzin-CNR2 complex compared to the daidzin-CNR1 complex.

Conclusion

The compound daidzin from Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata), which was stably bound to CNR2, was reconfirmed via high-throughput biological informatic approach and SPR experiment. These results offer new perspectives for the application of Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata) in the treatment of RA.

molecular docking  /  molecular dynamics simulation  /  surface plasmon resonance  /  cannabinoid receptor  /  Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata)  /  active ingredients
杨杰, 马磊, 刘青妹, 陈虹雨, 叶茂, 丁维俊, 易伟. 基于分子对接与SPR实验研究祛风通络药对天麻-附子中黄酮酚化合物与CNR结合的亲和力. 中华中医药学刊, 2026 , 44 (9) : 242 -246 . DOI: 10.13193/j.issn.1673-7717.2026.09.045
Jie YANG, Lei MA, Qingmei LIU, Hongyu CHEN, Mao YE, Weijun DING, Wei YI. Research of Affinity Between CNR and Flavonoids and Phenolic Acids from Tianma (Gastrodiae Rhizoma) and Fuzi (Aconiti Radix Lateralis Praeparata) via Molecular Docking and SPR Experimental Verification[J]. Chinese Archives of Traditional Chinese Medicine, 2026 , 44 (9) : 242 -246 . DOI: 10.13193/j.issn.1673-7717.2026.09.045
基金
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  • 贵州省基础研究计划项目(黔科合基础〔2019〕1003; 黔科合基础-ZK-〔2023〕一般003)
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2026年第44卷第9期
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doi: 10.13193/j.issn.1673-7717.2026.09.045
  • 首发时间：2026-10-20
  • 出版时间：2026-09-10
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贵州省基础研究计划项目(黔科合基础〔2019〕1003; 黔科合基础-ZK-〔2023〕一般003)
作者信息
    1.毕节医学高等专科学校，贵州　毕节　551700
    2.广州医科大学，广东　广州　511436
    3.成都中医药大学，四川　成都　610075

通讯作者:

易伟（1983-），男，湖南邵阳人，教授，博士研究生导师，博士，研究方向：药物化学。E-mail：。
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2种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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