Objective:To study the drug activity and therapeutic targets of Niga-ichigoside F1 predicted based on network pharmacology and molecular docking.Methods:Download the 2D and 3D structures of Niga-ichigoside F1 from the...Objective:To study the drug activity and therapeutic targets of Niga-ichigoside F1 predicted based on network pharmacology and molecular docking.Methods:Download the 2D and 3D structures of Niga-ichigoside F1 from the PubChem database for target prediction and molecular docking,respectively.Target information was predicted by PharmMapper and swiss ADME databases,target gene names were extracted and rechecked by Uniprot database,and disease information corresponding to target was queried by TTD database.The enrichment analysis of GO and KEGG signal pathway was conducted by Metascape database.AutoDuck Vina was used for molecular docking of Niga-ichigoside F1 3D structure with key proteins of related diseases and common pathways.Finally,the conformation of molecular docking was visualized by PyMOL.Results:A total of 34 targets and 69 related disease information were obtained from the database screening.The targets with high degree of acquisition of the association network between target and disease were AR,F2,VDR,PDE10A,mTOR,and NR3C2,etc..Diseases with a high degree of relief were solid tumour,breast cancer, acute myeloid leukemia, hypertension, and thrombocytopenia,etc..The items with significance in GO analysis included positive regulation of transferase activity,protein autophosphorylation,negative regulation of cGMP-mediated signaling,intracellular receptor signaling pathway,regulation of cellular response to stress,blood vessel development,reactive oxygen species metabolic process,negative regulation of immune response,regulation of transcription from RNA polymerase Ⅱ promoter in response to stress,and nucleobase-containing small molecule metabolic process,etc..The items with significance in KEGG enrichment analysis(P<0.01) included Pathways in cancer,Purine metabolism,Focal adhesion,MAPK signaling pathway,GnRH signaling pathway,AGE-RAGE signaling pathway in diabetic complications,Ras signaling pathway,Leukocyte transendothelial migration and Platelet activation,etc..Molecular docking suggested that the target of Niga-ichigoside F1 had good binding ability with related diseases and key proteins of common pathways.Conclusion:According to the results of network pharmacology and molecular docking,Niga-ichigoside F1 has rich drug activity and may act on a variety of diseases.After comprehensive analysis, we proposed for the first time the high correlation between Niga-ichigoside F1 and cancer,as well as the possible association with acute myeloid leukemia and hypertension.It has the characteristics of multi-target and multi-pathway,which is worthy of further research,development and utilization.展开更多
橡胶树棒孢霉落叶病(Corynespora leaf fall disease,CLFD)是全球主要植胶国最为严重的叶部病害之一,可造成严重的产量和经济损失,而抗病种质鉴选与创制利用是该病最为有效的防治策略。本研究对云研277-5×IAN 873、RRIC103×热...橡胶树棒孢霉落叶病(Corynespora leaf fall disease,CLFD)是全球主要植胶国最为严重的叶部病害之一,可造成严重的产量和经济损失,而抗病种质鉴选与创制利用是该病最为有效的防治策略。本研究对云研277-5×IAN 873、RRIC103×热研8-79和云研277-5×热垦525三个杂交组合的821份F_(1)代群体进行了抗棒孢霉落叶病的评价,明确了F_(1)代群体的抗病性水平,并从符合正态分布的2个杂交组合中筛选出32份候选F_(1)代单株进行芽接,再分别利用3个亚型的多主棒孢病菌和2种评价方法对候选F_(1)代无性系种苗进行抗病性复筛,最终获得5份抗病性较好的F_(1)代新种质。通过对5份抗病新种质防御酶活性的测定,以及抗病相关基因表达特性的分析,进一步证实了5份抗病新种质与多主棒孢病菌在侵染过程中的互作关系,明确了其在病原菌接种不同时间段的差异表达特征。本研究为橡胶树棒孢霉落叶病抗病性早期鉴选、抗病种质培育与创制利用提供了很好的种质材料和理论支撑。展开更多
基金National Natural Science Foundation of China(No.82060855)。
文摘Objective:To study the drug activity and therapeutic targets of Niga-ichigoside F1 predicted based on network pharmacology and molecular docking.Methods:Download the 2D and 3D structures of Niga-ichigoside F1 from the PubChem database for target prediction and molecular docking,respectively.Target information was predicted by PharmMapper and swiss ADME databases,target gene names were extracted and rechecked by Uniprot database,and disease information corresponding to target was queried by TTD database.The enrichment analysis of GO and KEGG signal pathway was conducted by Metascape database.AutoDuck Vina was used for molecular docking of Niga-ichigoside F1 3D structure with key proteins of related diseases and common pathways.Finally,the conformation of molecular docking was visualized by PyMOL.Results:A total of 34 targets and 69 related disease information were obtained from the database screening.The targets with high degree of acquisition of the association network between target and disease were AR,F2,VDR,PDE10A,mTOR,and NR3C2,etc..Diseases with a high degree of relief were solid tumour,breast cancer, acute myeloid leukemia, hypertension, and thrombocytopenia,etc..The items with significance in GO analysis included positive regulation of transferase activity,protein autophosphorylation,negative regulation of cGMP-mediated signaling,intracellular receptor signaling pathway,regulation of cellular response to stress,blood vessel development,reactive oxygen species metabolic process,negative regulation of immune response,regulation of transcription from RNA polymerase Ⅱ promoter in response to stress,and nucleobase-containing small molecule metabolic process,etc..The items with significance in KEGG enrichment analysis(P<0.01) included Pathways in cancer,Purine metabolism,Focal adhesion,MAPK signaling pathway,GnRH signaling pathway,AGE-RAGE signaling pathway in diabetic complications,Ras signaling pathway,Leukocyte transendothelial migration and Platelet activation,etc..Molecular docking suggested that the target of Niga-ichigoside F1 had good binding ability with related diseases and key proteins of common pathways.Conclusion:According to the results of network pharmacology and molecular docking,Niga-ichigoside F1 has rich drug activity and may act on a variety of diseases.After comprehensive analysis, we proposed for the first time the high correlation between Niga-ichigoside F1 and cancer,as well as the possible association with acute myeloid leukemia and hypertension.It has the characteristics of multi-target and multi-pathway,which is worthy of further research,development and utilization.
文摘橡胶树棒孢霉落叶病(Corynespora leaf fall disease,CLFD)是全球主要植胶国最为严重的叶部病害之一,可造成严重的产量和经济损失,而抗病种质鉴选与创制利用是该病最为有效的防治策略。本研究对云研277-5×IAN 873、RRIC103×热研8-79和云研277-5×热垦525三个杂交组合的821份F_(1)代群体进行了抗棒孢霉落叶病的评价,明确了F_(1)代群体的抗病性水平,并从符合正态分布的2个杂交组合中筛选出32份候选F_(1)代单株进行芽接,再分别利用3个亚型的多主棒孢病菌和2种评价方法对候选F_(1)代无性系种苗进行抗病性复筛,最终获得5份抗病性较好的F_(1)代新种质。通过对5份抗病新种质防御酶活性的测定,以及抗病相关基因表达特性的分析,进一步证实了5份抗病新种质与多主棒孢病菌在侵染过程中的互作关系,明确了其在病原菌接种不同时间段的差异表达特征。本研究为橡胶树棒孢霉落叶病抗病性早期鉴选、抗病种质培育与创制利用提供了很好的种质材料和理论支撑。
