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基于生物信息学及分子对接探讨胃食管反流病和肠易激综合征重叠症发病机制及中药组方预测
王天佐,贾越博,陈艺楠
0
(辽宁中医药大学研究生学院,辽宁 沈阳,110847)
摘要:
目的:探讨胃食管反流病(GERD)和肠易激综合征(IBS)重叠症的中医病机及病理机制,为中药组方提供理论引鉴。方法:通过DisGeNET 数据库和人类基因注释数据库及蛋白质-蛋白质相互作用(PPI)网络分析筛选出与IBS和GERD共同相关的关键靶点,并对其进行基因本体(GO)功能与京都基因与基因组百科全书(KEGG)通路富集分析。根据口服生物利用度≥30%、类药性≥0.18、度值筛选出与靶点相关的候选化合物,对度值排名前3位的靶点与每一种候选化合物两两之间计算分子结合能以验证可靠性。通过TCMSP寻找与候选化合物相关的中药,并筛选出度值≥4的中药做靶点-化合物-中药网络,对所筛选出的中药进行药性、归经、功效频数分析。结果:共获得60个关键靶点,GO功能分析显示其与20个生物过程,13个细胞成分,15个分子功能有关;其中有28个关键靶点可被匹配,共收集到50个候选化合物,度值≥4的中药有71味;共制作150对分子对接,结果显示,靶点与化合物间结合活性较强,预测准确性较高;中药频数统计结果显示,可作用到疾病靶点的中药药性多为寒性,药味多苦、甘,多归肝、肺经,功效种类以清热、补虚为主。结论:本实验通过生物信息学手段和药物规律分析为GERD和IBS重叠症的中医病机理论和中药组方治疗引入了现代分子实验层面的数据支持,为中医现代病机及组方理论研究提供了新的切入点。
关键词:  胃食管反流病和肠易激综合征重叠症  数据挖掘  生物信息学  中药组方预测
DOI:
Pathogenesis of the overlapping syndrome of gastroesophageal reflux disease and irritable bowel syndrome and prediction of traditional Chinese medicine prescription:A study based on bioinformatics and molecular docking
WANG Tianzuo,JIA Yuebo,CHEN Yinan
(Graduate School of Liaoning University of Traditional Chinese Medicine,Shenyang 110847,Liaoning,China)
Abstract:
Objective:To investigate the traditional Chinese medicine (TCM) pathogenesis and pathological mechanism of the overlapping syndrome of gastroesophageal reflux disease (GERD) and irritable bowel syndrome (IBS),and to provide a reference for TCM prescription.Methods:DisGeNET database,human gene annotation database,and protein-protein interaction network were used to identify the common key targets of IBS and GERD,and gene ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed.The candidate compounds associated with the targets were identified based on oral bioavailability ≥30%,drug-likeness ≥0.18,and degree value,and molecular binding energy was calculated between each one of the top three targets in terms of degree value and each candidate compound to validate reliability.TCMSP was used to search for TCM drugs associated with the candidate compounds,and a target-compound-TCM drug network was constructed for TCM drugs with a degree value of ≥4,and the TCM drugs obtained were analyzed in terms of drug nature,meridian entry,function,and frequency.Results:A total of 60 key targets were obtained,and GO analysis showed that these targets were associated with 20 biological processes,13 cellular components,and 15 molecular functions.Among these key targets,28 were matched to obtain 50 candidate compounds,and there were 71 TCM drugs with a degree value of ≥4.Molecular docking was performed for 150 pairs,and the results showed a relatively strong binding activity between the targets and the compounds,suggesting a relatively high predictive accuracy.The frequency analysis of TCM drugs showed that most TCM drugs acting on disease targets had a cold nature and a bitter or sweet taste and mainly entered the liver and lung meridians,and most drugs had the functions of clearing heat and tonifying deficiency.Conclusion:This experiment introduces data support at the modern molecular experiment level for TCM pathogenesis theory and prescription for the overlapping syndrome of GERD and IBS based on bioinformatics and medication rule,which provides a new breakthrough point for research on modern TCM pathogenesis and prescription theories.
Key words:  overlapping syndrome of gastroesophageal reflux disease and irritable bowel syndrome  data mining  bioinformatics  traditional Chinese medicine prescription prediction

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