A series of blue and blue‑green Ir(Ⅲ)complexes has been investigated theoretically to explore their electronic structures,photophysical properties,efficiency roll‑off effect,and thermal activation delayed fluorescenc...A series of blue and blue‑green Ir(Ⅲ)complexes has been investigated theoretically to explore their electronic structures,photophysical properties,efficiency roll‑off effect,and thermal activation delayed fluorescence(TADF)properties.All calculations were performed using density functional theory(DFT)and time‑dependent density functional theory(TDDFT).Calculations for electronic structures,frontier molecular orbital characteristics(which determine the efficiency roll‑off effect of the complexes),and photophysical properties were conducted using the Gaussian 09 software package.The calculation of spin‑orbit coupling matrix elements<T|HSOC|S>,which determine the TADF properties of the complexes,was performed using the ORCA software package.The calculation results show that the auxiliary ligand tetraphenylimidodiphosphinate(tpip),a strong electron‑withdrawing group,can mitigate the efficiency roll‑off effect of the complex.Furthermore,TADF is observed in one of the designed complexes,(F_(3)Phppy)_(2)Ir(tpip),where F_(3)Phppy=2‑[4‑(2,4,6‑trifluorophenyl)phenyl]pyridine.展开更多
目的本研究借助网络药理学与分子对接技术,旨在揭示白藜芦醇(resveratrol,RES)治疗多囊卵巢综合征(polycystic ovary syndrome,PCOS)的潜在分子机制。方法通过中药系统药理学数据库与分析平台(traditional Chinese medicine systems pha...目的本研究借助网络药理学与分子对接技术,旨在揭示白藜芦醇(resveratrol,RES)治疗多囊卵巢综合征(polycystic ovary syndrome,PCOS)的潜在分子机制。方法通过中药系统药理学数据库与分析平台(traditional Chinese medicine systems pharmacology database and analysis platform,TCMSP)、中医药分子机制生物信息学分析工具(bioinformatics analysis tool for molecular mechanism of traditional Chinese medicine,BATMAN-TCM)、公共化学数据库(public chemical database,PubChem)、瑞士靶点预测平台(SwissTargetPrediction)、人类基因综合数据库(genecards suite/human gene database,GeneCards)、在线人类孟德尔遗传数据库(online Mendelian inheritance in man,OMIM),获取RES作用靶点以及PCOS相关靶点。利用Venny在线工具作图,将成分靶点与疾病靶点取交集,交集靶点投入STRING,设置参数,得到蛋白相互作用(protein-protein interaction,PPI)网络,将PPI导入Cytoscape中筛选核心靶点。通过注释、可视化与整合发现数据库(database for annotation,visualization and integrated discovery,DAVID),对关键靶点进行了基因本体论(gene ontology,GO)分类和京都基因与基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)通路富集分析,运用AutoDockTools对关键靶点和RES进行分子对接。结果RES作用靶点283个,PCOS作用靶点1705个,化合物RES与疾病PCOS的共同靶点129个,其中RES治疗PCOS的核心基因为HIF1A、HSP90AA1、STAT3、MYC、MAPK1、SIRT1。富集分析结果获得64个GO条目和27条KEGG通路信号通路,包括癌症的途径、癌症中的蛋白多糖、急性骨髓性白血病、催乳素信号通路、HIF-1信号通路等。分子对接结果表明RES与HIF1A、HSP90AA1、STAT3、MYC、MAPK1、SIRT1均有较强的结合性。结论RES针对PCOS是通过多靶点、多通路的发挥治疗作用,为治疗PCOS的作用机制提供新思路。展开更多
文摘A series of blue and blue‑green Ir(Ⅲ)complexes has been investigated theoretically to explore their electronic structures,photophysical properties,efficiency roll‑off effect,and thermal activation delayed fluorescence(TADF)properties.All calculations were performed using density functional theory(DFT)and time‑dependent density functional theory(TDDFT).Calculations for electronic structures,frontier molecular orbital characteristics(which determine the efficiency roll‑off effect of the complexes),and photophysical properties were conducted using the Gaussian 09 software package.The calculation of spin‑orbit coupling matrix elements<T|HSOC|S>,which determine the TADF properties of the complexes,was performed using the ORCA software package.The calculation results show that the auxiliary ligand tetraphenylimidodiphosphinate(tpip),a strong electron‑withdrawing group,can mitigate the efficiency roll‑off effect of the complex.Furthermore,TADF is observed in one of the designed complexes,(F_(3)Phppy)_(2)Ir(tpip),where F_(3)Phppy=2‑[4‑(2,4,6‑trifluorophenyl)phenyl]pyridine.
文摘目的本研究借助网络药理学与分子对接技术,旨在揭示白藜芦醇(resveratrol,RES)治疗多囊卵巢综合征(polycystic ovary syndrome,PCOS)的潜在分子机制。方法通过中药系统药理学数据库与分析平台(traditional Chinese medicine systems pharmacology database and analysis platform,TCMSP)、中医药分子机制生物信息学分析工具(bioinformatics analysis tool for molecular mechanism of traditional Chinese medicine,BATMAN-TCM)、公共化学数据库(public chemical database,PubChem)、瑞士靶点预测平台(SwissTargetPrediction)、人类基因综合数据库(genecards suite/human gene database,GeneCards)、在线人类孟德尔遗传数据库(online Mendelian inheritance in man,OMIM),获取RES作用靶点以及PCOS相关靶点。利用Venny在线工具作图,将成分靶点与疾病靶点取交集,交集靶点投入STRING,设置参数,得到蛋白相互作用(protein-protein interaction,PPI)网络,将PPI导入Cytoscape中筛选核心靶点。通过注释、可视化与整合发现数据库(database for annotation,visualization and integrated discovery,DAVID),对关键靶点进行了基因本体论(gene ontology,GO)分类和京都基因与基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)通路富集分析,运用AutoDockTools对关键靶点和RES进行分子对接。结果RES作用靶点283个,PCOS作用靶点1705个,化合物RES与疾病PCOS的共同靶点129个,其中RES治疗PCOS的核心基因为HIF1A、HSP90AA1、STAT3、MYC、MAPK1、SIRT1。富集分析结果获得64个GO条目和27条KEGG通路信号通路,包括癌症的途径、癌症中的蛋白多糖、急性骨髓性白血病、催乳素信号通路、HIF-1信号通路等。分子对接结果表明RES与HIF1A、HSP90AA1、STAT3、MYC、MAPK1、SIRT1均有较强的结合性。结论RES针对PCOS是通过多靶点、多通路的发挥治疗作用,为治疗PCOS的作用机制提供新思路。
