Banxia Xiexin Decoction(BXXXD),a traditional herbal formula,has been used to treat ulcerative colitis(UC)clinically.In this study,chemical compounds and putative targets of BXXXD and UC related therapeutic targets wer...Banxia Xiexin Decoction(BXXXD),a traditional herbal formula,has been used to treat ulcerative colitis(UC)clinically.In this study,chemical compounds and putative targets of BXXXD and UC related therapeutic targets were screened from multiple databases.The protein-protein interaction(PPI)was conducted using String database,and 31 candidate targets were screened from CytoNCA database.The Database for Annotation,Visualization and Integrated Discovery(DAVID)and Metascape database were used for Kyoto Encyclopedia of Genes and Genomes(KEGG)channel and Gene Ontology(GO)enrichment analysis respectively,and the enrichment analysis results were visualized by OmicShare platform.Meanwhile,the interaction network among Chinese herbs,active compounds,candidate targets and pathways was built by Cytoscape 3.7.2 software,and the potential compounds of BXXXD in the treatment of UC were screened.Finally,molecular docking technology was used to verify the putative key compounds.Combined with literature research,5 key compounds for the treatment of UC were identified,which are mainly involved in TNF signaling pathway,cancer signaling pathway,inflammatory bowel disease(IBD),Toll-like receptor signaling pathway,and NF-κB signaling pathway.This study provides a scientific basis for BXXXD as an effective alternative therapeutic agent for UC from a new perspective,and also provides a feasible method for basic chemical research and pharmacological research of BXXXD.展开更多
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...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).展开更多
文摘Banxia Xiexin Decoction(BXXXD),a traditional herbal formula,has been used to treat ulcerative colitis(UC)clinically.In this study,chemical compounds and putative targets of BXXXD and UC related therapeutic targets were screened from multiple databases.The protein-protein interaction(PPI)was conducted using String database,and 31 candidate targets were screened from CytoNCA database.The Database for Annotation,Visualization and Integrated Discovery(DAVID)and Metascape database were used for Kyoto Encyclopedia of Genes and Genomes(KEGG)channel and Gene Ontology(GO)enrichment analysis respectively,and the enrichment analysis results were visualized by OmicShare platform.Meanwhile,the interaction network among Chinese herbs,active compounds,candidate targets and pathways was built by Cytoscape 3.7.2 software,and the potential compounds of BXXXD in the treatment of UC were screened.Finally,molecular docking technology was used to verify the putative key compounds.Combined with literature research,5 key compounds for the treatment of UC were identified,which are mainly involved in TNF signaling pathway,cancer signaling pathway,inflammatory bowel disease(IBD),Toll-like receptor signaling pathway,and NF-κB signaling pathway.This study provides a scientific basis for BXXXD as an effective alternative therapeutic agent for UC from a new perspective,and also provides a feasible method for basic chemical research and pharmacological research of BXXXD.
基金National Natural Science Foundation of China(81973670)Natural Science Foundation of Hunan Province(2018JJ2297)+2 种基金Key Program of Scientific Research Fund of Hunan Provincial Education Department(19A370)Domestic First-class Cultivation Discipline Integrated Traditional Chinese and Western Medicine Discipline Project of Hunan Province(2021ZXYJH10)College Student Innovation and Entrepreneurship Training Program of Hunan Province(S201910541046).
文摘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).
