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IF5.4!南京中医药大学团队用“网络药理学+分子对接+分子动力学模拟”轻松拿下二区!

  • 2026-04-16 03:20:56
IF5.4!南京中医药大学团队用“网络药理学+分子对接+分子动力学模拟”轻松拿下二区!
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引言>>

脓毒症引起的凝血病（SIC）每年夺走无数生命，现有疗法风险高、效果差。

南京中医药大学附属医院团队利用网络药理学和AlphaFold建模，从847种成分、21个交叉靶点中层层筛选，最终锁定黄连解毒汤通过ESR1改善凝血功能，不仅用动物实验验证效果，更为中药复杂体系提供了可量化的现代科学注解，真正做到“老方新解”。

今天给大家分享的是《Journal of Ethnopharmacology》（中科院2区；IF=5.4）的一项研究“整合网络药理学与AlphaFold建模揭示黄连解毒汤改善脓毒症所致凝血功能障碍的关键靶点为ESR1”。

研究亮点：

✅首次揭示ESR1为HLJDD改善SIC的关键靶点

✅整合分子动力学与AlphaFold 3验证结合稳定性

✅多组学+动物实验实现“计算-实验”闭环验证

如果你也想根据分子对接进行数据分析，可以戳我头像~可乐生信，助你走向科研顶点！

“ 文献解读”

标题：整合网络药理学与AlphaFold建模揭示黄连解毒汤改善脓毒症所致凝血功能障碍的关键靶点为ESR1

发表期刊：Journal of Ethnopharmacology

发表时间：2026年3月16日

影响因子：IF=5.4/Q2

利用分子对接发文真的不难，你还在观望什么？，定制思路，全面数据分析，下一篇高分SCI就是你！本公众号回复“ 原文”即可获得文献PDF等资料！

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01
研究背景

脓毒症引起的凝血病（SIC）致死率高，现有抗凝治疗存在出血与血栓的双重风险，临床缺乏安全有效的干预手段。

02
研究方法

研究整合网络药理学筛选黄连解毒汤中847种成分与SIC的21个交叉靶点，通过分子对接、100ns分子动力学模拟及AlphaFold 3结构预测验证槲皮素与ESR1的结合稳定性，并在CLP诱导的脓毒症大鼠模型中开展生存率、凝血功能、组织病理及分子表达的多维度实验验证。

研究结果
01

通过UPLC-Q-TOF-MS对 HLJDD 进行化学成分鉴定

共鉴定出847种化合物，主要分为黄酮类、苯丙素类、糖苷类、萜类、生物碱类等，其中黄酮类数量最多；主要标记物包括黄柏、京尼平苷、假黄连碱、甘草苷A、汉黄芩苷、黄芩素、汉黄芩素、氧化小檗碱、黄芩苷和槲皮素（图1）。

图 1.采用 UPLC -Q-TOF-MS技术鉴定 HLJDD 的主要化学成分

02

HLJDD降低了脓毒症大鼠的死亡率并改善了生命体征

HLJDD-H组144小时生存率显著高于CLP组，并显著改善CLP引起的体重下降、体温升高、心率加快及平均动脉压降低（图2）。

图 2.感染性大鼠的144小时生存曲线及生命体征

03

HLJDD缓解脓毒症大鼠的炎症损伤

HLJDD-H显著降低CLP诱导的白细胞、中性粒细胞比例、单核细胞比例升高，改善淋巴细胞比例下降，并显著下调血清中TNF-α、CINC-1和IL-1β水平（图3）。

图 3.HLJDD 减轻脓毒症大鼠的炎症损伤

04

HLJDD改善了脓毒症大鼠凝血功能障碍

与CLP组相比，HLJDD-H显著降低PT、INR、APTT和TT，升高FIB和PLT（图4）。

图 4.HLJDD改善了脓毒症大鼠凝血功能障碍

05

HLJDD减少了脓毒症大鼠肺部和肾脏中的纤维蛋白沉积及炎症浸润

HLJDD组肺和肾的HE染色病理评分及MSB染色纤维蛋白沉积率均显著低于CLP组（图5）。

图 5.HLJDD 减少了脓毒症大鼠肺部和肾脏中的炎症细胞浸润及纤维蛋白沉积

06

网络药理学预测HLJDD改善SIC的潜在靶点

从HLJDD中筛选出87个活性成分，对应189个靶点，与SIC共有21个交叉靶点；PPI网络筛选出ESR1、IL-6和CXCL8为核心靶点（图6）。

图 6.筛选出HLJDD治疗SIC的21个交叉靶点及ESR1等3个核心靶点

GO功能主要涉及细胞因子活性、蛋白结合等；KEGG通路主要富集于AGE-RAGE、IL-17等信号通路。

07

HLJDD -SIC筛查核心靶点验证

HLJDD显著恢复脓毒症大鼠肺和肾组织中ESR1的mRNA表达，但对IL-6和CINC-1的mRNA水平无显著抑制作用（图7）。

图 7.分析了 HLJDD 对脓毒症大鼠肺组织和肾脏组织中基因表达的影响

HLJDD显著恢复脓毒症大鼠肺和肾组织中ESR1的蛋白表达，并显著抑制肺中CINC-1及肾中IL-6和CINC-1的蛋白水平（图8）。

图 8.蛋白质印迹分析显示脓毒症大鼠肺组织与肾脏组织中 HLJDD 蛋白表达水平发生改变

08

槲皮素通过与ESR1强结合对SIC发挥调节作用

槲皮素与ESR1结合能为-7.653 kcal/mol，结合稳定性优于其他成分；100 ns分子动力学模拟显示两者可形成稳定结合（图9）。

图 9.分子对接与分子动力学模拟结果

09

槲皮素通过作用于ESR1调控ESR1-ERE相互作用

AlphaFold 3预测显示ESR1与ERE存在强相互作用，ESR1特异性识别ERE保守序列中的C1、C2、A3、G4、G8、G10、C12碱基（图10）。

图 10.ESR1-ERE相互作用预测与可视化分析

文章小结

研究证实黄连解毒汤（HLJDD）可通过上调ESR1表达、降低PT和APTT、升高FIB水平，有效改善脓毒症诱导的凝血病（SIC），其中槲皮素是其关键活性成分。文章无论是选题还是思路都有很高的创新性，有需要的话可以戳我头像~本公众号回复“ 原文”即可获得文献PDF等资料！

END
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  1. CONNECT:[ UseTime:0.001188s ] mysql:host=127.0.0.1;port=3306;dbname=b460;charset=utf8mb4
  2. SHOW FULL COLUMNS FROM `fenlei` [ RunTime:0.001515s ]
  3. SELECT * FROM `fenlei` WHERE `fid` = 0 [ RunTime:0.000688s ]
  4. SELECT * FROM `fenlei` WHERE `fid` = 63 [ RunTime:0.000700s ]
  5. SHOW FULL COLUMNS FROM `set` [ RunTime:0.001335s ]
  6. SELECT * FROM `set` [ RunTime:0.000648s ]
  7. SHOW FULL COLUMNS FROM `article` [ RunTime:0.001499s ]
  8. SELECT * FROM `article` WHERE `id` = 529286 LIMIT 1 [ RunTime:0.001530s ]
  9. UPDATE `article` SET `lasttime` = 1776888667 WHERE `id` = 529286 [ RunTime:0.000995s ]
  10. SELECT * FROM `fenlei` WHERE `id` = 65 LIMIT 1 [ RunTime:0.000295s ]
  11. SELECT * FROM `article` WHERE `id` < 529286 ORDER BY `id` DESC LIMIT 1 [ RunTime:0.000481s ]
  12. SELECT * FROM `article` WHERE `id` > 529286 ORDER BY `id` ASC LIMIT 1 [ RunTime:0.000394s ]
  13. SELECT * FROM `article` WHERE `id` < 529286 ORDER BY `id` DESC LIMIT 10 [ RunTime:0.002476s ]
  14. SELECT * FROM `article` WHERE `id` < 529286 ORDER BY `id` DESC LIMIT 10,10 [ RunTime:0.002223s ]
  15. SELECT * FROM `article` WHERE `id` < 529286 ORDER BY `id` DESC LIMIT 20,10 [ RunTime:0.002559s ]
0.169133s