基于网络药理学及分子对接的人参皂苷调控肿瘤免疫物质基础
Ginsenoside regulation of tumor immunotherapy substances based on network pharmacology and molecular docking
赵鹏辉 1王彬 1李伟 2叶淑红 1丁燕1
作者信息
- 1. 大连工业大学食品学院,辽宁 大连 116034
- 2. 韩国韩医学研究院 医学应用中心,韩国 大邱 41062
- 折叠
摘要
人参皂苷具有化学多样性,增强肿瘤免疫认知尚不系统,因此有必要系统揭示人参皂苷增强肿瘤免疫物质基础及作用机制.采用网络药理学和分子对接方法,构建人参皂苷化学成分数据库,进行活性成分筛选并调控肿瘤免疫潜在作用机制.实验结果显示,共收集到414个人参皂苷,其中57个具有潜在活性.靶点预测结果表明,57个人参皂苷与肿瘤免疫交集靶点为139个.GO和KEGG通路富集分析获得577个GO项目和145条KEGG通路.分子对接结果显示,人参皂苷Rh3与RORC、20(S)-Rg3与VEGFA依靠氢键作用力表现出较强的结合活性,结合能分别为-11.003和-8.849 kJ/mol.机制分析结果表明,139个交集靶点作用于PI3K/Akt、Jak/Stat、MAPK相关通路调控肿瘤免疫.
Abstract
Ginsenosides possess chemical diversity and the enhancement of tumor immunotherapy cognition is not systematic,so it is necessary to systematically reveal the basis and mechanism of ginsenosides enhancing tumor immunotherapy substance.Using network pharmacology and molecular docking methods,the database of ginsenoside chemical components was constructed to screen the active ingredients and regulate the potential mechanism of tumor immunity.The experimental results showed a total of 414 ginsenosides were collected,among which 57 ginsenosides were with potentially active.The target prediction results showed that were 139 intersection targets of 57 ginsenosides and tumor immunity.577 GO items and 145 KEGG pathways were obtained by GO and KEGG pathway enrichment analysis.Molecular docking results showed that ginsenoside Rh3 and RORC,20(S)-Rg3 and VEGFA showed strong binding activities depending on hydrogen bonding force,with binding energies of-11.003 and-8.849 kJ/mol,respectively.The results of mechanism analysis showed 139 intersection targets act on PI3K/Akt,Jak/Stat,MAPK related pathways to regulate tumor immunity.
关键词
人参皂苷/肿瘤免疫/网络药理学/分子对接Key words
ginsenosides/tumor immunotherapy/network pharmacology/molecular docking引用本文复制引用
基金项目
辽宁省自然科学基金面上项目(2021-MS-299)
出版年
2024
国家科技期刊平台
NSTL
万方数据