数字中医药（英文）2022，Vol.5Issue(1)：18-32,15.DOI:10.1016/j.dcmed.2022.03.003
基于网络药理学和分子对接技术预测黄连解毒汤治疗新型冠状病毒肺炎的潜在靶点及作用机制
Network pharmacology and molecular docking analysis on molecular targets and mechanism prediction of Huanglian Jiedu Decoction in the treatment of COVID-19
摘要
Abstract
Objective To investigate and predict the molecular targets and mechanism of Huanglian Jiedu Decoction (黄连解毒汤,HLJDD) in the treatment of Corona Virus Disease 2019 (COV-ID-19) through network pharmacology and molecular docking analysis.Methods The chemical constituents and action targets of HLJDD were retrieved on Tradi-tional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), SymMap v2, Encyclopedia of Traditional Chinese Medicine (ETCM), a High-throughput Ex-periment- and Reference-guided Database of Traditional Chinese Medicine (HERB), and Tra-ditional Chinese Medicine Integrated Database (TCMID). UniProt and GeneCards were used to query the target genes that corresponding to the active compounds, and then a compound-target network was constructed using Cytoscape 3.7.2. Gene Ontology (GO) database was used to annotate GO functions. Kyoto Encyclopedia of Genes and Genomes (KEGG) was used to predict the possible mechanisms of active compounds. The Database for Annotation, Visu-alization and Integrated Discovery (DAVID) was used to analysis the tissue enrichment. The main active compounds in HLJDD are molecularly docked with their corresponding related targets. Results Seventy-six compounds were screened and 458 corresponding targets in the network were obtained. Gene annotation showed that the targets were involved mainly in 1953 biolo-gical processes. 884 signaling pathways was enriched, involving signaling by interleukins, cy-tokine signaling in immune system, generic transcription pathway, and RNA polymerase Ⅱ transcription. The targets mainly distributed in the lung, liver, and placenta, involving a vari-ety of immune cells, such as T cells and B cells. The molecular docking results showed that core compounds such as wogonin, berberine, and baicalein had high affinity with tumor nec-rosis factor (TNF), insulin (INS), and tumor protein 53 (TP53). Conclusion The active compounds in HLJDD may have a therapeutic effect on COVID-19 through regulating multiple signal pathways by targeting genes such as vascular endothelial growth factor A (VEGFA), INS, interleukin-6 (IL-6), TNF, caspase-3 , TP53, and mitogen-activ-ated protein kinase 3 (MAPK3).关键词
黄连解毒汤/活性化合物/新型冠状病毒肺炎/新型冠状病毒/网络药理学/分子对接Key words
Huanglian Jiedu Decoction (黄连解毒汤, HLJDD)/Active compounds/Corona Virus Disease 2019 (COVID-19)/Severe Acute Respiratory Syndrome/Coronavirus 2 (SARS-CoV-2)/Network pharmacology/Molecular docking引用本文复制引用
徐昕怡,刘乐平,曹学帅,龙茜,彭素娟,张国民..基于网络药理学和分子对接技术预测黄连解毒汤治疗新型冠状病毒肺炎的潜在靶点及作用机制[J].数字中医药（英文）,2022,5(1):18-32,15.基金项目
National Natural Science Foundation of China(81973670),Natural Science Foundation of Hunan Province(2018JJ2297),Key Program of Scientific Re-search Fund of Hunan Provincial Education Department(19A370),Domestic First-class Cultivation Discipline In-tegrated Traditional Chinese and Western Medicine Dis-cipline Project of Hunan Province(2021ZXYJH10),and College Student Innovation and Entrepreneurship Train-ing Program of Hunan Province(S201910541046). （81973670）
