Article(id=1276976099628286502, tenantId=1146029695717560320, journalId=1276577828834349082, issueId=1276976057215488893, articleNumber=null, orderNo=null, doi=10.19540/j.cnki.cjcmm.20251027.301, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1750348800000, receivedDateStr=2025-06-20, revisedDate=null, revisedDateStr=null, acceptedDate=null, acceptedDateStr=null, onlineDate=1782384427220, onlineDateStr=2026-06-25, pubDate=1768406400000, pubDateStr=2026-01-15, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1782384427220, onlineIssueDateStr=2026-06-25, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1782384427220, creator=13701087609, updateTime=1782384427220, updator=13701087609, issue=Issue{id=1276976057215488893, tenantId=1146029695717560320, journalId=1276577828834349082, year='2026', volume='51', issue='2', pageStart='301', pageEnd='600', issueExtLink='null', onlineDate='null', pubDate='1768406400000', pubDateStr='2026-01-15', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=1, specialIssue=null, createTime=1782384417107, creator='13701087609', updateTime=1782384524478, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1276976507658563977, tenantId=1146029695717560320, journalId=1276577828834349082, issueId=1276976057215488893, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1276976507658563978, tenantId=1146029695717560320, journalId=1276577828834349082, issueId=1276976057215488893, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=430, endPage=443, ext={EN=ArticleExt(id=1276976100127408680, articleId=1276976099628286502, tenantId=1146029695717560320, journalId=1276577828834349082, language=EN, title=Molecular dynamics simulation and experimental verification reveal processing detoxification mechanism of Pinelliae Rhizoma Praeparatum, columnId=null, journalTitle=Chinese Journal of Traditional Chinese Medicine, columnName=null, runingTitle=null, highlight=null, articleAbstract=

This study aims to investigate the effects of glycyrrhizic acid and calcium ions from adjuvant solutions on the toxic lectin in Pinelliae Rhizoma Praeparatum and clarify the processing detoxification mechanism. Molecular docking and molecular dynamics simulations were employed to construct a 3D model of lectin and evaluate the interactions of glycyrrhizic acid and/or calcium ions with lectin. Wild-type and mutant lectin proteins were produced via a prokaryotic expression system in Escherichia coli. The interactions of glycyrrhizic acid and/or calcium ions with the lectin proteins were verified by Bio-Layer Interferometry (BLI), and the irritant toxicity was assessed via a rabbit model of conjunctival irritation. The findings revealed that the ternary complex formed by glycyrrhizic acid, calcium ions, and lectin exhibited greater stability. This complex showed significantly reduced root mean square deviation (RMSD), root mean square fluctuation (RMSF), solvent-accessible surface area (SASA), radius of gyration (Rg), Gibbs free energy of solvation (ΔGSOLV), and total binding free energy (ΔTOTAL), but significantly increased number of hydrogen bonds and gas-phase free energy (ΔGGAS). The combined action of glycyrrhizic acid and calcium ions led to a significant increase in the number of interactions in the amino acid residue region 51-56, 170-175, and 232-237 of lectin, with enhanced Coulomb interaction-short range (Coul-SR) and Lennard-Jones-short range (LJ-SR). When the wild-type lectin protein co-bound with glycyrrhizic acid and calcium ions, the affinity constant was 8.10×10-6 mol·L-1, which was significantly lower than that of the binary complex of wild-type lectin with glycyrrhizic acid or calcium ions and the ternary complex of mutant lectin with glycyrrhizic acid and calcium ions. Additionally, lectin soaked in a mixed solution of glycyrrhizic acid and calcium ions did not significantly exacerbate the irritation of the rabbit conjunctiva when being combined with toxic needle crystals. In conclusion, glycyrrhizic acid and calcium ions demonstrate a synergistic effect in forming a structurally stable and non-toxic supramolecular complex with lectin, thereby achieving the processing detoxification of Pinelliae Rhizoma Praeparatum.

, authors=null, authorsList=Chen-tao ZHAO, Xiao-fu ZHU, Jun HE, Lu LIU, Shi-han PENG, Yu-qi TAN, Jiao YANG, Xu-bing CHEN, Nong ZHOU, Xing-bao TAO, authorCompany=null, correspAuthors=Xu-bing CHEN, Nong ZHOU, Xing-bao TAO, 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=1276976100932715050, articleId=1276976099628286502, tenantId=1146029695717560320, journalId=1276577828834349082, language=CN, title=基于分子动力学模拟和实验验证的法半夏炮制解毒机制研究, columnId=1276975978656174488, journalTitle=中国中药杂志, columnName=制剂与炮制, runingTitle=null, highlight=null, articleAbstract=

该文探讨法半夏炮制过程中辅料溶液中甘草酸及钙离子对其毒性成分凝集素蛋白的影响,阐释其炮制解毒机制。以分子对接和分子动力学模拟技术构建凝集素蛋白的三维结构模型,并模拟计算甘草酸及钙离子与凝集素蛋白的相互作用。以大肠杆菌原核表达系统制备野生型及突变型凝集素蛋白;采用生物膜干涉技术(BLI)验证甘草酸及钙离子与野生型和突变型凝集素蛋白的相互作用,并以家兔眼结膜刺激模型进行致炎毒性评价。结果显示,甘草酸及钙离子共同与凝集素蛋白以相互作用形成的三元复合物结构更稳定,其根均方偏差(RMSD)、根均方波动(RMSF)、溶剂可接触表面积(SASA)、回旋半径(Rg)、溶剂化自由能(ΔGSOLV)和总结合自由能(ΔTOTAL)均显著降低,而氢键数量、气相自由能(ΔGGAS)均显著增加;甘草酸与钙离子的共同作用使凝集素蛋白氨基酸残基51~56、170~175及232~237区域的相互作用数量显著增加,库仑相互作用(Coul-SR)和短程相互作用显著(LJ-SR)增强。野生型凝集素蛋白与甘草酸及钙离子共同结合时亲和动力学参数KD为8.10×10-6 mol·L-1,显著低于野生型凝集素蛋白与甘草酸及钙离子形成的二元复合物以及突变型凝集素蛋白与甘草酸及钙离子形成的三元复合物。甘草酸及钙离子混合溶液共同浸泡的凝集素蛋白在加入毒针晶后,未明显加重对家兔眼结膜的刺激。甘草酸及钙离子以协同作用与凝集素蛋白形成结构稳定而无毒性的超分子复合物,实现炮制解毒。

, authors=

赵陈涛,硕士研究生,E-mail:

, authorsList=赵陈涛, 朱晓富, 何君, 刘露, 彭诗涵, 谭钰祺, 杨娇, 陈旭冰, 周浓, 陶兴宝, authorCompany=null, correspAuthors=陈旭冰, 周浓, 陶兴宝, authorNote=null, correspAuthorsNote=

*

陶兴宝,副研究员,Tel:(023) 63702109,E-mail:

*

陈旭冰,副教授,Tel:(0872) 2257401,E-mail:

*

周浓,教授,Tel:(023)58576130,E-mail:
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赵陈涛,硕士研究生,E-mail:

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赵陈涛,硕士研究生,E-mail:

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基于分子动力学模拟和实验验证的法半夏炮制解毒机制研究
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赵陈涛 1 , 朱晓富 2 , 何君 3 , 刘露 2 , 彭诗涵 2 , 谭钰祺 2 , 杨娇 2 , 陈旭冰 1, * , 周浓 4, * , 陶兴宝 2, *
中国中药杂志 | 制剂与炮制 2026,51(2): 430-443
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中国中药杂志 |制剂与炮制 2026 , 51 (2) : 430 -443
基于分子动力学模拟和实验验证的法半夏炮制解毒机制研究
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赵陈涛1 , 朱晓富2, 何君3, 刘露2, 彭诗涵2, 谭钰祺2, 杨娇2, 陈旭冰1, * , 周浓4, * , 陶兴宝2, *
作者信息
  • 1.大理大学 药学院,云南 大理 671000
  • 2.重庆中医药学院 中药学院,重庆 402760
  • 3.重庆中医药学院 中医学院,重庆 402760
  • 4.重庆三峡学院 生物与食品工程学院,重庆 404120
通讯作者:

*

陶兴宝,副研究员,Tel:(023) 63702109,E-mail:

*

陈旭冰,副教授,Tel:(0872) 2257401,E-mail:

*

周浓,教授,Tel:(023)58576130,E-mail:
Molecular dynamics simulation and experimental verification reveal processing detoxification mechanism of Pinelliae Rhizoma Praeparatum
Chen-tao ZHAO1 , Xiao-fu ZHU2, Jun HE3, Lu LIU2, Shi-han PENG2, Yu-qi TAN2, Jiao YANG2, Xu-bing CHEN1, * , Nong ZHOU4, * , Xing-bao TAO2, *
Affiliations
  • 1.School of Pharmacy, Dali University, Dali 671000, China
  • 2.School of Chinese Materia Medica, Chongqing University of Chinese Medicine, Chongqing 402760, China
  • 3.School of Chinese Medicine, Chongqing University of Chinese Medicine, Chongqing 402760, China
  • 4.College of Biology and Food Engineering, Chongqing Three Gorges University, Chongqing 404120, China
出版时间: 2026-01-15 doi: 10.19540/j.cnki.cjcmm.20251027.301
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该文探讨法半夏炮制过程中辅料溶液中甘草酸及钙离子对其毒性成分凝集素蛋白的影响,阐释其炮制解毒机制。以分子对接和分子动力学模拟技术构建凝集素蛋白的三维结构模型,并模拟计算甘草酸及钙离子与凝集素蛋白的相互作用。以大肠杆菌原核表达系统制备野生型及突变型凝集素蛋白;采用生物膜干涉技术(BLI)验证甘草酸及钙离子与野生型和突变型凝集素蛋白的相互作用,并以家兔眼结膜刺激模型进行致炎毒性评价。结果显示,甘草酸及钙离子共同与凝集素蛋白以相互作用形成的三元复合物结构更稳定,其根均方偏差(RMSD)、根均方波动(RMSF)、溶剂可接触表面积(SASA)、回旋半径(Rg)、溶剂化自由能(ΔGSOLV)和总结合自由能(ΔTOTAL)均显著降低,而氢键数量、气相自由能(ΔGGAS)均显著增加;甘草酸与钙离子的共同作用使凝集素蛋白氨基酸残基51~56、170~175及232~237区域的相互作用数量显著增加,库仑相互作用(Coul-SR)和短程相互作用显著(LJ-SR)增强。野生型凝集素蛋白与甘草酸及钙离子共同结合时亲和动力学参数KD为8.10×10-6 mol·L-1,显著低于野生型凝集素蛋白与甘草酸及钙离子形成的二元复合物以及突变型凝集素蛋白与甘草酸及钙离子形成的三元复合物。甘草酸及钙离子混合溶液共同浸泡的凝集素蛋白在加入毒针晶后,未明显加重对家兔眼结膜的刺激。甘草酸及钙离子以协同作用与凝集素蛋白形成结构稳定而无毒性的超分子复合物,实现炮制解毒。

法半夏  /  分子对接  /  分子动力学模拟  /  协同作用  /  炮制解毒

This study aims to investigate the effects of glycyrrhizic acid and calcium ions from adjuvant solutions on the toxic lectin in Pinelliae Rhizoma Praeparatum and clarify the processing detoxification mechanism. Molecular docking and molecular dynamics simulations were employed to construct a 3D model of lectin and evaluate the interactions of glycyrrhizic acid and/or calcium ions with lectin. Wild-type and mutant lectin proteins were produced via a prokaryotic expression system in Escherichia coli. The interactions of glycyrrhizic acid and/or calcium ions with the lectin proteins were verified by Bio-Layer Interferometry (BLI), and the irritant toxicity was assessed via a rabbit model of conjunctival irritation. The findings revealed that the ternary complex formed by glycyrrhizic acid, calcium ions, and lectin exhibited greater stability. This complex showed significantly reduced root mean square deviation (RMSD), root mean square fluctuation (RMSF), solvent-accessible surface area (SASA), radius of gyration (Rg), Gibbs free energy of solvation (ΔGSOLV), and total binding free energy (ΔTOTAL), but significantly increased number of hydrogen bonds and gas-phase free energy (ΔGGAS). The combined action of glycyrrhizic acid and calcium ions led to a significant increase in the number of interactions in the amino acid residue region 51-56, 170-175, and 232-237 of lectin, with enhanced Coulomb interaction-short range (Coul-SR) and Lennard-Jones-short range (LJ-SR). When the wild-type lectin protein co-bound with glycyrrhizic acid and calcium ions, the affinity constant was 8.10×10-6 mol·L-1, which was significantly lower than that of the binary complex of wild-type lectin with glycyrrhizic acid or calcium ions and the ternary complex of mutant lectin with glycyrrhizic acid and calcium ions. Additionally, lectin soaked in a mixed solution of glycyrrhizic acid and calcium ions did not significantly exacerbate the irritation of the rabbit conjunctiva when being combined with toxic needle crystals. In conclusion, glycyrrhizic acid and calcium ions demonstrate a synergistic effect in forming a structurally stable and non-toxic supramolecular complex with lectin, thereby achieving the processing detoxification of Pinelliae Rhizoma Praeparatum.

Pinelliae Rhizoma Praeparatum  /  molecular docking  /  molecular dynamics simulations  /  synergistic effect  /  processing detoxification
赵陈涛, 朱晓富, 何君, 刘露, 彭诗涵, 谭钰祺, 杨娇, 陈旭冰, 周浓, 陶兴宝. 基于分子动力学模拟和实验验证的法半夏炮制解毒机制研究. 中国中药杂志, 2026 , 51 (2) : 430 -443 . DOI: 10.19540/j.cnki.cjcmm.20251027.301
Chen-tao ZHAO, Xiao-fu ZHU, Jun HE, Lu LIU, Shi-han PENG, Yu-qi TAN, Jiao YANG, Xu-bing CHEN, Nong ZHOU, Xing-bao TAO. Molecular dynamics simulation and experimental verification reveal processing detoxification mechanism of Pinelliae Rhizoma Praeparatum[J]. Chinese Journal of Traditional Chinese Medicine, 2026 , 51 (2) : 430 -443 . DOI: 10.19540/j.cnki.cjcmm.20251027.301
  • 国家自然科学基金项目(82304726)
  • 中国博士后科学基金会第73批面上项目(2023MD734114)
  • 新重庆青年创新人才项目(CSTB2024NSCQ-QCXMX0012)
  • 重庆博士后研究项目(2022CQBSHTB3098)
  • 重庆市科卫联合中医药科研项目(2024ZYYB007)
  • 重庆市巴渝学者青年学者计划项目(YS2024067)
  • 重庆市教委科学技术研究项目(KJQN202315102)
  • 重庆市璧山区社会民生领域科技计划项目(BSKJ2024078)
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doi: 10.19540/j.cnki.cjcmm.20251027.301
  • 接收时间:2025-06-20
  • 首发时间:2026-06-25
  • 出版时间:2026-01-15
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  • 收稿日期:2025-06-20
基金
国家自然科学基金项目(82304726)
中国博士后科学基金会第73批面上项目(2023MD734114)
新重庆青年创新人才项目(CSTB2024NSCQ-QCXMX0012)
重庆博士后研究项目(2022CQBSHTB3098)
重庆市科卫联合中医药科研项目(2024ZYYB007)
重庆市巴渝学者青年学者计划项目(YS2024067)
重庆市教委科学技术研究项目(KJQN202315102)
重庆市璧山区社会民生领域科技计划项目(BSKJ2024078)
作者信息
    1.大理大学 药学院,云南 大理 671000
    2.重庆中医药学院 中药学院,重庆 402760
    3.重庆中医药学院 中医学院,重庆 402760
    4.重庆三峡学院 生物与食品工程学院,重庆 404120

通讯作者:

*

陶兴宝,副研究员,Tel:(023) 63702109,E-mail:

*

陈旭冰,副教授,Tel:(0872) 2257401,E-mail:

*

周浓,教授,Tel:(023)58576130,E-mail:
参考文献
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https://castjournals.cast.org.cn/joweb/zgzyzz/CN/10.19540/j.cnki.cjcmm.20251027.301
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2种不同金属材料的力学参数

Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)

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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