The adsorption of hydrogen molecule on the external surface of pure 0120 nanocapsule and endohedrallyH2 @C120 complex has been examined using the density functional theory calculations. Several different bonding confi...The adsorption of hydrogen molecule on the external surface of pure 0120 nanocapsule and endohedrallyH2 @C120 complex has been examined using the density functional theory calculations. Several different bonding configu- rations are considered for the hydrogen molecule approaching the outer surface of the considered nanocages. It has been found that the adsorbed H2 molecule bound weakly to the outer surface of the pure C1~0 nanocapsules in agreement with the recent experimental and theoretical results while, it prefers to be adsorbed rather strongly on the side wall of the endohedrally /-/2@C120 complex. The adsorption of a single layer and bi-layer of two tt2 molecules on the most stable states of the considered H2@C120 complex appears to be feasible, although the molecules of the second layer are weakly bound. Furthermore, it is found that the formation of 100% coverage is favorable thermodynamically, which corresponds to about 20% by weight storage of 1-12 molecules. Thus, surprisingly, we arrive at the prediction that the C120 nanocapsules can be implemented as a novel material for energy storage.展开更多
Objective Our objective was to investigate the potential mechanism of action of Qihuang Jiangtang capsule(QHJTC)in the treatment of type 2 diabetes mellitus(T2DM)through network pharmacology and molecular docking.Meth...Objective Our objective was to investigate the potential mechanism of action of Qihuang Jiangtang capsule(QHJTC)in the treatment of type 2 diabetes mellitus(T2DM)through network pharmacology and molecular docking.Methods The active components of materia medica in the formula of QHJTC were searched on the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and Encyclopedia of Traditional Chinese Medicine.The targets related to the active components were obtained via PubChem database.The targets related to T2DM were retrieved through the GeneCards database.The targets corresponding to the active components and diabetes mellitus were uploaded to the Venn diagrams website to get the Venn diagram,and the intersecting targets were the potential targets of QHJTC in treating T2DM.The active components and potential targets were imported into Cytoscape 3.7.2 software to construct the active component–potential target network,and the key compounds and targets were screened by the Network Analyzer module in the Tools module.The potential targets were imported into the STRING database to obtain the interaction relationships,so as to analyze and construct the protein–protein interaction(PPI)network by Cytoscape 3.7.2 software.The intersecting targets were introduced into Metascape for gene ontology(GO)functional enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis.The top 20 signaling pathways obtained by the KEGG pathway enrichment analysis and the related targets and the corresponding targets were analyzed by using Cytoscape 3.7.2 software to construct the“active component–important target-key pathway network”for the intervention of T2DM with QHJTC.The molecular docking of active components and core targets was performed with AutoDock software.Results A total of 237 active components and 281 related targets were obtained from QHJTC,as well as 1362 T2DM targets and 155 potential targets of QHJTC in treating T2DM.There were 32 key components and 49 key targets identified by the active component–potential target network topology analysis.There were 471 terms obtained from GO functional enrichment analysis,among which 248 related to biological processes,125 related to molecular functions,and 98 related to cellular components.There were 299 signaling pathways obtained from KEGG pathway enrichment analysis.The active components of QHJTC were found spontaneously binding to the core targets.Conclusions QHJTC can treat T2DM through multi-components,multi-targets,and multi-pathways.展开更多
In this work, we fabricated a monodisperse nanocomposite by coating gold nanorods （AuNRs） with a layer of biocompatible, stable carbon, obtaining AuNR@Carbon core-shell nanocapsules, which without any functionalizat...In this work, we fabricated a monodisperse nanocomposite by coating gold nanorods （AuNRs） with a layer of biocompatible, stable carbon, obtaining AuNR@Carbon core-shell nanocapsules, which without any functionalization could be used as a molecule loading material due to its high surface areas. In this system, the AuNR core had a high-absorption cross section for con- version of near-infrared light to heat, which could be ex- plored for local hyperthermia. The carbon shell, which was biocompatible and stable even under concentrated acidic and alkaline conditions, was able to adsorb molecules with n-n interactions or electrostatic interactions. In comparison with AuNR@SiO2, AuNR@Carbon nanocapsules demon- strate the following merits： （1） simple and green synthesis method, （2） far more stable with respect to high-tem- perature stability and （3） larger molecule loading capacity, which indicate great potential in the biomedical applications.展开更多
文摘The adsorption of hydrogen molecule on the external surface of pure 0120 nanocapsule and endohedrallyH2 @C120 complex has been examined using the density functional theory calculations. Several different bonding configu- rations are considered for the hydrogen molecule approaching the outer surface of the considered nanocages. It has been found that the adsorbed H2 molecule bound weakly to the outer surface of the pure C1~0 nanocapsules in agreement with the recent experimental and theoretical results while, it prefers to be adsorbed rather strongly on the side wall of the endohedrally /-/2@C120 complex. The adsorption of a single layer and bi-layer of two tt2 molecules on the most stable states of the considered H2@C120 complex appears to be feasible, although the molecules of the second layer are weakly bound. Furthermore, it is found that the formation of 100% coverage is favorable thermodynamically, which corresponds to about 20% by weight storage of 1-12 molecules. Thus, surprisingly, we arrive at the prediction that the C120 nanocapsules can be implemented as a novel material for energy storage.
基金supported by the National Natural Science Foundation of China(82074584)the National Key Innovative Talents Training Project Of Traditional Chinese Medicine(2019-128).
文摘Objective Our objective was to investigate the potential mechanism of action of Qihuang Jiangtang capsule(QHJTC)in the treatment of type 2 diabetes mellitus(T2DM)through network pharmacology and molecular docking.Methods The active components of materia medica in the formula of QHJTC were searched on the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and Encyclopedia of Traditional Chinese Medicine.The targets related to the active components were obtained via PubChem database.The targets related to T2DM were retrieved through the GeneCards database.The targets corresponding to the active components and diabetes mellitus were uploaded to the Venn diagrams website to get the Venn diagram,and the intersecting targets were the potential targets of QHJTC in treating T2DM.The active components and potential targets were imported into Cytoscape 3.7.2 software to construct the active component–potential target network,and the key compounds and targets were screened by the Network Analyzer module in the Tools module.The potential targets were imported into the STRING database to obtain the interaction relationships,so as to analyze and construct the protein–protein interaction(PPI)network by Cytoscape 3.7.2 software.The intersecting targets were introduced into Metascape for gene ontology(GO)functional enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis.The top 20 signaling pathways obtained by the KEGG pathway enrichment analysis and the related targets and the corresponding targets were analyzed by using Cytoscape 3.7.2 software to construct the“active component–important target-key pathway network”for the intervention of T2DM with QHJTC.The molecular docking of active components and core targets was performed with AutoDock software.Results A total of 237 active components and 281 related targets were obtained from QHJTC,as well as 1362 T2DM targets and 155 potential targets of QHJTC in treating T2DM.There were 32 key components and 49 key targets identified by the active component–potential target network topology analysis.There were 471 terms obtained from GO functional enrichment analysis,among which 248 related to biological processes,125 related to molecular functions,and 98 related to cellular components.There were 299 signaling pathways obtained from KEGG pathway enrichment analysis.The active components of QHJTC were found spontaneously binding to the core targets.Conclusions QHJTC can treat T2DM through multi-components,multi-targets,and multi-pathways.
基金supported by the National Basic Research Program of China(2013CB932702)the Program on National Key Scientific Instruments and Equipment Development(2011YQ0301241402)+1 种基金the Science and Technology Development Fund of Macao S.A.R(FDCT,067/2014/A)the Hunan Innovation and Entrepreneurship Program
文摘In this work, we fabricated a monodisperse nanocomposite by coating gold nanorods （AuNRs） with a layer of biocompatible, stable carbon, obtaining AuNR@Carbon core-shell nanocapsules, which without any functionalization could be used as a molecule loading material due to its high surface areas. In this system, the AuNR core had a high-absorption cross section for con- version of near-infrared light to heat, which could be ex- plored for local hyperthermia. The carbon shell, which was biocompatible and stable even under concentrated acidic and alkaline conditions, was able to adsorb molecules with n-n interactions or electrostatic interactions. In comparison with AuNR@SiO2, AuNR@Carbon nanocapsules demon- strate the following merits： （1） simple and green synthesis method, （2） far more stable with respect to high-tem- perature stability and （3） larger molecule loading capacity, which indicate great potential in the biomedical applications.
