Study on inhibitory effect virtual screening of Simiao Pill for cyclooxygenase Ⅱ and xanthine dehydrogenase

Jingjing XIANG; Chaoyang WANG; Xiaoming YU; Jing HE

doi:10.16306/j.1008-861x.2022.02.010

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Study on inhibitory effect virtual screening of Simiao Pill for cyclooxygenase Ⅱ and xanthine dehydrogenase

Experiment Research | 更新时间：2022-08-29

- Study on inhibitory effect virtual screening of Simiao Pill for cyclooxygenase Ⅱ and xanthine dehydrogenase
- Academic Journal of Shanghai University of Traditional Chinese Medicine Vol. 36, Issue 2, Pages: 59-67(2022)
- 作者机构：
  
  1.湖北中医药大学（湖北　武汉　430065）
  2.湖北省中医院（湖北　武汉　430060）
  3.湖北中医药大学附属医院（湖北　武汉　430060）
- 作者简介：
- 基金信息：
- DOI：10.16306/j.1008-861x.2022.02.010
  CLC：
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向晶晶,王朝阳,喻小明等.四妙丸对Ⅱ型环氧合酶与黄嘌呤脱氢酶抑制作用的虚拟筛选研究[J].上海中医药大学学报,2022,36(02):59-67.

XIANG Jingjing,WANG Chaoyang,YU Xiaoming,et al.Study on inhibitory effect virtual screening of Simiao Pill for cyclooxygenase Ⅱ and xanthine dehydrogenase[J].Academic Journal of Shanghai University of Traditional Chinese Medicine,2022,36(02):59-67.
向晶晶,王朝阳,喻小明等.四妙丸对Ⅱ型环氧合酶与黄嘌呤脱氢酶抑制作用的虚拟筛选研究[J].上海中医药大学学报,2022,36(02):59-67. DOI： 10.16306/j.1008-861x.2022.02.010.

XIANG Jingjing,WANG Chaoyang,YU Xiaoming,et al.Study on inhibitory effect virtual screening of Simiao Pill for cyclooxygenase Ⅱ and xanthine dehydrogenase[J].Academic Journal of Shanghai University of Traditional Chinese Medicine,2022,36(02):59-67. DOI： 10.16306/j.1008-861x.2022.02.010.

摘要

目的,2,探究四妙丸中作用于Ⅱ型环氧合酶（COX2）与黄嘌呤脱氢酶（XDH）的活性成分及结合机制。,方法,2,使用受试者工作特征曲线（ROC）评估Libdock、Autodock对接软件对于COX2与XDH的灵敏性。从TCMSP数据库收集四妙丸中4味中药的有效成分，使用分子对接技术虚拟筛选出对COX2与XDH结合优于原配体的成分，使用分子动力学模拟技术分析结合后复合物的稳定性。,结果,2,通过ROC曲线观察发现Libdock对接程序适用于COX2，而Autodock适用于XDH。分子对接实验结果表明，与COX2和XDH结合较佳的有效成分分别有6个和5个，其中（6Z,10E,14E,18E）-2,6,10,15,19,23-六甲基-2,6,10,14,18,22-廿四碳六烯与COX2对接打分最佳，黄芩素与XDH对接打分最佳。分子动力学模拟结果表明最佳配体均能与受体稳定结合。COX2与配体可稳定形成1~2个氢键，XDH与配体可稳定形成2~3个氢键。,结论,2,四妙丸抑制COX2和XDH的活性成分有多种，最可能的有效成分分别为（6Z,10E,14E,18E）-2,6,10,15,19,23-六甲基-2,6,10,14,18,22-廿四碳六烯和黄芩素。

Abstract

Objective： To explore the active components and binding mechanism of Simiao Pill acting on cyclooxygenase Ⅱ （COX2） and xanthine dehydrogenase （XDH）.,Methods,2,The sensitivity of Libdock and Autodock docking software to COX2 and XDH was evaluated by the receiver operating characteristic curve （ROC）. The effective components of four traditional Chinese medicines in Simiao Pill were collected from TCMSP database. The components that bind with COX2 and XDH better than the original ligands were virtually screened by molecular docking technology. The stability of the combined complex was analyzed by molecular dynamics simulation technology.,Results,2,Through ROC curve， it is found that Libdock docking program is suitable for COX2， while Autodock is suitable for XDH. The results of molecular docking experiment showed that there were 6 and 5 effective components that binded better with COX2 and XDH respectively. （6Z,10E,14E,18E）-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene had the best docking score with COX2， and baicalein had the best docking score with XDH. The results of molecular dynamics simulation showed that the best ligands could bind with the receptors stably. COX2 and the ligand can stably form 1 ~ 2 hydrogen bonds， and XDH and the ligand can stably form 2~3 hydrogen bonds.,Conclusion,2,There are many effective components that inhibit COX2 and XDH in Simiao Pill， and the most likely effective components are （6Z,10E,14E,18E）-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene for COX2 and baicalein respectively.

关键词

四妙丸分子对接分子动力学模拟Ⅱ型环氧合酶黄嘌呤脱氢酶

Keywords

Simiao Pillmolecular dockingmolecular dynamics simulationcyclooxygenase Ⅱxanthine dehydrogenase

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