Although two moulds for methane gas in coal with the free state and adsorption state have been popularly considered, the derivation between the real methane gas state equation in coal and the perfect gas state equatio...Although two moulds for methane gas in coal with the free state and adsorption state have been popularly considered, the derivation between the real methane gas state equation in coal and the perfect gas state equation has been fuzzily considered and the mechanism of interaction for coal aromatics and methane gas molecules has not been understood. Then these problems have been discussed in this paper applied the principle of statistical thermo mechanics and quantum chemistry as well as based on the numerical calculating of experiential data in quantum chemistry. Therefore, it is revealed by research results that the experience state equation for real methane gas in coal, which is put forward in this paper, is closer to actual situation and the interaction process for methane gas adsorption on the surface of coal aromatics can be formulated by Morse potential function. Furthermore it is most stable through this research that the structural mould for methane gas molecule adsorption on the surface of coal nuclear with one gas molecule on top of another aromatics in regular triangle cone has been understood, and it is a physical adsorption for methane gas adsorption with single layer molecule on the surface of coal nuclear.展开更多
Carboxylmethyl cellulose(CMC) has become a commercial organic binder in agglomeration of iron ore concentrates. The relative molecular mass and degree of substitution(DS) of CMC have a large impact on its binding perf...Carboxylmethyl cellulose(CMC) has become a commercial organic binder in agglomeration of iron ore concentrates. The relative molecular mass and degree of substitution(DS) of CMC have a large impact on its binding performance. The interaction mechanism between CMC and iron ore particles was analyzed through Zeta potential measurements, adsorption measurements and infrared spectra. The results show that the interaction is chemical adsorption-oriented and the CMC's adsorption performance is related to the properties of CMC as well as the type of iron oxides. CMC has a greater affinity to Fe2O3 than Fe3O4, and CMC with higher relative molecular mass shows a higher adsorption isotherm. Pelletization of practical iron ore concentrates added with CMC further illustrates that CMC with higher relative molecular mass or DS exhibits a better binding performance, which is consistent with the results of adsorption tests.展开更多
Blistering cupping therapy, as a new type of cupping therapy, has attracted more and more attention of clinical doctor and scholars in home and abroad. Blistering cupping therapy achieves better effects through the fo...Blistering cupping therapy, as a new type of cupping therapy, has attracted more and more attention of clinical doctor and scholars in home and abroad. Blistering cupping therapy achieves better effects through the formation of blistering fluid after suction. However, it is still controversial whether cupping induced blisters are beneficial to recovery of diseases, and the mechanism is still not completely clear. Here on the basis of the traditional cupping method, we aimed to identify the mechanism of blistering cupping from the levels of biomechanics and molecular biology. The negative pressure attraction induced by cupping suck should be of value in increasing pain threshold and relieving pain as well as improving the blood circulation and metabolism. Furthermore, the blistering fluid induced by cupping was the inflammatory substance actually that discharged through the superficial lymphatic vessels, including immunoglobulin, lysozyme, erythrocytes, etc. which could cause the autogenetic inflammatory reaction of selected cupping area, and further activated certain immune pathways including anti-oxidation, anti-apoptosis, tissue repairing and metabolic regulation. Besides, the formation of scar induced by blistering cupping was not only the result of excessive inflammatory response, but also involved in mobilizing the immune response.展开更多
Abstract Goethite widely exists among ocean sediments; it plays an important role in fixing heavy metals and adsorbing organic contaminants. So the understanding of the adsorbing process of water molecule on its surfa...Abstract Goethite widely exists among ocean sediments; it plays an important role in fixing heavy metals and adsorbing organic contaminants. So the understanding of the adsorbing process of water molecule on its surface will be very helpful to further reveal such environmental friendly processes. The configuration, electronic properties and interaction energy of water molecules adsorbed on pnma goethite （010） surface were investigated in detail by using density functional theory on 6-31G （d,p） basis set and projec- tor-augment wave （PAW） method. The mechanism of the interaction between goethite surface and H20 was proposed. Despite the differences in total energy, there are four possible types of water molecule adsorption configurations on goethite （010） surface （Aa, Ab, Ba, Bb）, forming coordination bond with surface Fe atom. Results of theoretical modeling indicate that the dissociation process of adsorbed water is an endothermic reaction with high activation energy. The dissociation of adsorbed water molecule is a proton transportation process between water＇s O atoms and surface. PDOS results indicate that the bonding between 1-120 and （010） surface is due to the overlapping of water＇s 2p orbitals and Fe＇s 3d orbitals. These results clarify the mechanism on how adsorbed water is dissociated on the surface of goethite and potentially provide useful information of the surface chemistry of goethite.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
The rational construction of active targeting liposomes will provide an important structural support for its effective brain targeting.However,there is no clear understanding of the structure-activity relationship of ...The rational construction of active targeting liposomes will provide an important structural support for its effective brain targeting.However,there is no clear understanding of the structure-activity relationship of active targeting liposomes.Combining multiscale computational simulation and experimental verification,we established a computational model of RVGP modified PEGylated liposomes(RVGP-PEG-L)and investigated the role of PEG and molecular interaction mechanism of carrier-ligand-receptor.The result indicated that the complex network conformation formed by PEG with 42 monomers(42 PEG)above the density of 8%was the molecular basis for PEG-L to achieve long-circulation function.The lowest monomer number of PEG linker to ensure the targeting ability of RVGP was 42.However,the pose of RVGP binding to nAChR changed after it was linked with PEG-L due to the restraint of PEG chain,leading to a decrease of binding free energy.Increasing the monomer number of PEG linker or improving the non-polarity of polymers was a potential strategy to enhance the combination of RVGP-PEG-L with nAChR on the targeting cell.展开更多
文摘Although two moulds for methane gas in coal with the free state and adsorption state have been popularly considered, the derivation between the real methane gas state equation in coal and the perfect gas state equation has been fuzzily considered and the mechanism of interaction for coal aromatics and methane gas molecules has not been understood. Then these problems have been discussed in this paper applied the principle of statistical thermo mechanics and quantum chemistry as well as based on the numerical calculating of experiential data in quantum chemistry. Therefore, it is revealed by research results that the experience state equation for real methane gas in coal, which is put forward in this paper, is closer to actual situation and the interaction process for methane gas adsorption on the surface of coal aromatics can be formulated by Morse potential function. Furthermore it is most stable through this research that the structural mould for methane gas molecule adsorption on the surface of coal nuclear with one gas molecule on top of another aromatics in regular triangle cone has been understood, and it is a physical adsorption for methane gas adsorption with single layer molecule on the surface of coal nuclear.
基金Project(2012zzts101)supported by the Fundamental Research Funds for the Central Universities,China
文摘Carboxylmethyl cellulose(CMC) has become a commercial organic binder in agglomeration of iron ore concentrates. The relative molecular mass and degree of substitution(DS) of CMC have a large impact on its binding performance. The interaction mechanism between CMC and iron ore particles was analyzed through Zeta potential measurements, adsorption measurements and infrared spectra. The results show that the interaction is chemical adsorption-oriented and the CMC's adsorption performance is related to the properties of CMC as well as the type of iron oxides. CMC has a greater affinity to Fe2O3 than Fe3O4, and CMC with higher relative molecular mass shows a higher adsorption isotherm. Pelletization of practical iron ore concentrates added with CMC further illustrates that CMC with higher relative molecular mass or DS exhibits a better binding performance, which is consistent with the results of adsorption tests.
文摘Blistering cupping therapy, as a new type of cupping therapy, has attracted more and more attention of clinical doctor and scholars in home and abroad. Blistering cupping therapy achieves better effects through the formation of blistering fluid after suction. However, it is still controversial whether cupping induced blisters are beneficial to recovery of diseases, and the mechanism is still not completely clear. Here on the basis of the traditional cupping method, we aimed to identify the mechanism of blistering cupping from the levels of biomechanics and molecular biology. The negative pressure attraction induced by cupping suck should be of value in increasing pain threshold and relieving pain as well as improving the blood circulation and metabolism. Furthermore, the blistering fluid induced by cupping was the inflammatory substance actually that discharged through the superficial lymphatic vessels, including immunoglobulin, lysozyme, erythrocytes, etc. which could cause the autogenetic inflammatory reaction of selected cupping area, and further activated certain immune pathways including anti-oxidation, anti-apoptosis, tissue repairing and metabolic regulation. Besides, the formation of scar induced by blistering cupping was not only the result of excessive inflammatory response, but also involved in mobilizing the immune response.
基金financial supports from the National Natural Science Foundation of China (Nos.50673085,20677053)
文摘Abstract Goethite widely exists among ocean sediments; it plays an important role in fixing heavy metals and adsorbing organic contaminants. So the understanding of the adsorbing process of water molecule on its surface will be very helpful to further reveal such environmental friendly processes. The configuration, electronic properties and interaction energy of water molecules adsorbed on pnma goethite （010） surface were investigated in detail by using density functional theory on 6-31G （d,p） basis set and projec- tor-augment wave （PAW） method. The mechanism of the interaction between goethite surface and H20 was proposed. Despite the differences in total energy, there are four possible types of water molecule adsorption configurations on goethite （010） surface （Aa, Ab, Ba, Bb）, forming coordination bond with surface Fe atom. Results of theoretical modeling indicate that the dissociation process of adsorbed water is an endothermic reaction with high activation energy. The dissociation of adsorbed water molecule is a proton transportation process between water＇s O atoms and surface. PDOS results indicate that the bonding between 1-120 and （010） surface is due to the overlapping of water＇s 2p orbitals and Fe＇s 3d orbitals. These results clarify the mechanism on how adsorbed water is dissociated on the surface of goethite and potentially provide useful information of the surface chemistry of goethite.
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National Natural Science Foundation of China(Grant No.81202469)
文摘The rational construction of active targeting liposomes will provide an important structural support for its effective brain targeting.However,there is no clear understanding of the structure-activity relationship of active targeting liposomes.Combining multiscale computational simulation and experimental verification,we established a computational model of RVGP modified PEGylated liposomes(RVGP-PEG-L)and investigated the role of PEG and molecular interaction mechanism of carrier-ligand-receptor.The result indicated that the complex network conformation formed by PEG with 42 monomers(42 PEG)above the density of 8%was the molecular basis for PEG-L to achieve long-circulation function.The lowest monomer number of PEG linker to ensure the targeting ability of RVGP was 42.However,the pose of RVGP binding to nAChR changed after it was linked with PEG-L due to the restraint of PEG chain,leading to a decrease of binding free energy.Increasing the monomer number of PEG linker or improving the non-polarity of polymers was a potential strategy to enhance the combination of RVGP-PEG-L with nAChR on the targeting cell.
