基于网络药理与分子对接研究百合行治疗认知障碍的机制

doi:10.13438/j.cnki.jdzk.2022.05.012

吉首大学学报（自然科学版） ›› 2022, Vol. 43 ›› Issue (5): 74-82.DOI: 10.13438/j.cnki.jdzk.2022.05.012

基于网络药理与分子对接研究百合行治疗认知障碍的机制

刘也，付传君，刘娜，李先辉，刘细寒

（1. 吉首大学药学院，湖南吉首 416000；2. 吉首大学医学院，湖南吉首 416000）

出版日期:2022-09-25 发布日期:2023-01-11
通讯作者: 刘细寒（1987—)，女，湖南娄底人，吉首大学医学院讲师，主要从事慢病管理研究.
基金资助:
国家自然科学基金金资助项目（81860636）；湖南省研究生科研创新项目（CX20211062）

Study on the Mechanism of Lily in the Treatment of Cognitive Impairment Based on Network Pharmacology and Molecular Docking

LIU Ye,FU Chuanjun,LIU Na,LI Xianhui,LIU Xihan

(1.School of Pharmaceutical Sciences,Jishou University,Jishou 416000,Hunan China；2.School of Medicine,Jishou University,Jishou 416000,Hunan China）

Online:2022-09-25 Published:2023-01-11

摘要/Abstract

摘要：为了研究百合治疗认知障碍的作用机制，采用网络药理学方法从TCMSP数据库中筛选出百合的7种主要活性成分及其潜在的465个作用靶点.在GeneCards，OMIM，PharmGkb，CTD，DrugBank数据库中获取认知障碍疾病靶点，然后取百合化学成分与认知障碍靶点两者交集，得到“药物成分—疾病”交集靶点44个.采用Metascape利用STRING数据库，构建交集靶点蛋白相互作用（PPI）网络图，筛选后得到核心靶点与核心成分，其中MAOB（单胺氧化酶B）、CASP3（半胱天冬氨酸蛋白酶3）、ESR1（雌激素受体）、JUN（1号染色体的基因）、CASP8（天冬氨酸蛋白水解酶8）、CASP9（天冬氨酸蛋白水解酶9）、PGR（类固醇受体基因）、AR（肾上腺素能受体）、SLC6A3（多巴胺转运蛋白基因）、PTGS2（环氧合酶-2）为百合药效成分抗认知障碍作用的关键靶点蛋白.利用DAVID和Metascape平台进行GO功能富集分析和KEGG通路富集分析，采用AutodockVina平台实现分子对接.结果表明，百合的4个活性化合物与10个认知障碍关键核心靶标相关，参与调节的关键信号通路有30条.其中，度值较大的化学成分有豆甾醇、3-去甲秋水仙碱、β-谷甾醇、松香酸；度值较大的靶点蛋白有MAOB，PTGS2，CASP3，CASP9等；主要涉及的通路有神经活动配体—受体相互作用通路、钙离子信号通路、小细胞肺癌通路等.百合治疗认知障碍的作用机制可能是通过抑制单胺氧化酶B的活性，改善认知功能.

关键词： 百合, 认知障碍, 网络药理学, 分子对接, 作用机制

Abstract: The mechanism of lily in the treatment of cognitive impairment was studied based on network pharmacology and molecular docking.The main active components and action targets of lily were obtained from TCMSP database.After screening,7 main active components were obtained.There were 465 potential action targets of the main active components of lily.Secondly,disease targets were obtained from GeneCards,OMIM,PharmGKB,DrugBank and CTD databases,and the intersection of lily chemical components and cognitive impairment targets was obtained by using Venny software.44 drug component-disease intersection targets were obtained.Using STRING database,the intersection target protein interaction (PPI) network was constructed.After screening,the core targets and core components were obtained.It was found that MAOB (monoamine oxidase B),CASP3 caspase 3),ESR1 (estrogen receptor),JUN (gene of chromosome 1),CASP8 (aspartic acid proteolytic enzyme 8),CASP9 (aspartic acid proteolytic enzyme 9),PGR (steroid receptor gene),AR (adrenergic receptor),SLC6A3 (dopamine transporter gene),PTGS2 (cyclooxygenase-2) were the key target proteins of lily pharmacodynamic components for the anti cognitive impairment effect.Metascape and DAVID platforms were used for GO function enrichment and KEGG pathway enrichment analysis,and Autodock Vina platform was used for molecular docking.The results showed that 4 active compounds of lily were related to 10 key core targets of cognitive impairment,and there were 30 key signal pathways involved in the regulation.Among them,stigmasterol,3-norcolchicine,β-Sitosterol,and rosin acid had high degree value.The target proteins with high degree value included MAOB,PTGS2,CASP3,CASP9,etc.The main pathways involved were neural activity ligand receptor interaction pathway,calcium signaling pathway,small cell lung cancer pathway and so on.The mechanism of lily in treating cognitive impairment may improve cognitive function by inhibiting the activity of monoamine oxidase B.

Key words: lily, cognitive impairment, network pharmacology, molecular docking, mechanism

刘也, 付传君, 刘娜, 李先辉, 刘细寒. 基于网络药理与分子对接研究百合行治疗认知障碍的机制[J]. 吉首大学学报（自然科学版）, 2022, 43(5): 74-82.

LIU Ye, FU Chuanjun, LIU Na, LI Xianhui, LIU Xihan. Study on the Mechanism of Lily in the Treatment of Cognitive Impairment Based on Network Pharmacology and Molecular Docking[J]. Journal of Jishou University(Natural Sciences Edition), 2022, 43(5): 74-82.

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基于网络药理与分子对接研究百合行治疗认知障碍的机制

Study on the Mechanism of Lily in the Treatment of Cognitive Impairment Based on Network Pharmacology and Molecular Docking

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