A new cobalt complex with flavonoid carboxylate ligand was synthesized and characterized. X-ray diffraction data revealed that the compound crystallizes in the monoclinic crystal system, space group P2_1/c with a = 7....A new cobalt complex with flavonoid carboxylate ligand was synthesized and characterized. X-ray diffraction data revealed that the compound crystallizes in the monoclinic crystal system, space group P2_1/c with a = 7.936(3), b = 21.475(7), c = 20.010(7) ?, β = 102.856(14)o, V = 3325(2) ?~3, Z = 4, C_(34)H_(32)CoO_(15), M_r = 739.53, D_c = 1.477 g/cm^3, F(000) = 1532, μ = 0.591 mm^(-1), R = 0.1123 and w R = 0.1419. In the crystal structure, the Co(Ⅱ) shows 6 coordination geometry, and the flavonoid ligand coordinated with the Co(Ⅱ) ion in a monodentate mode. Hydrogen bonding interactions and π-π stacking interactions lead to the three-dimensional stacking of crystal and increase its stability. Moreover, the thermal stability and luminescent properties of the complex are also investigated. The fluorescence of the complex shows a great reduction of the intensity than that of the ligand.展开更多
Molecular aggregation state of bioactive compounds plays a key role in bio-interactive procedure.Diverse ag-gregation states of bioactive compounds contribute to different biological or chemical properties.Water-bridg...Molecular aggregation state of bioactive compounds plays a key role in bio-interactive procedure.Diverse ag-gregation states of bioactive compounds contribute to different biological or chemical properties.Water-bridge,as the simple hetero-molecular aggregation,has been found bridging the binding between many bioactive compounds and their targets through hydrogen bonding network,e.g.in the recognition of neonicotinoids with insect nAChRs.To better understanding the roles of water-bridge on bioactivities of compounds,an approach of hetero-dimeric ag-gregation with water was proposed.Quantitative structure-activity relationship(QSAR)and pharmacophore mod-eling investigations were applied on 19 neonicotinoids,as well as their aggregates with water.The aggregate-based CoMSIA,PHASE and linear QSAR models presented better statistical significance and predictabilities than the monomer ones,which indicated that the bioactivities correlated with the aggregate properties and water bridged hy-drogen bond of the active site.All results revealed the essential roles of water-bridge in ligand recognition,which should be considered in future ligand design and optimization.展开更多
基金supported by the National Natural Science Foundation of China(No.21173074)
文摘A new cobalt complex with flavonoid carboxylate ligand was synthesized and characterized. X-ray diffraction data revealed that the compound crystallizes in the monoclinic crystal system, space group P2_1/c with a = 7.936(3), b = 21.475(7), c = 20.010(7) ?, β = 102.856(14)o, V = 3325(2) ?~3, Z = 4, C_(34)H_(32)CoO_(15), M_r = 739.53, D_c = 1.477 g/cm^3, F(000) = 1532, μ = 0.591 mm^(-1), R = 0.1123 and w R = 0.1419. In the crystal structure, the Co(Ⅱ) shows 6 coordination geometry, and the flavonoid ligand coordinated with the Co(Ⅱ) ion in a monodentate mode. Hydrogen bonding interactions and π-π stacking interactions lead to the three-dimensional stacking of crystal and increase its stability. Moreover, the thermal stability and luminescent properties of the complex are also investigated. The fluorescence of the complex shows a great reduction of the intensity than that of the ligand.
基金We thanks for the financial supports from the Na-tional Natural Science Foundation of China(No.21172070)the National Key Technology R&D Pro-gram of China(No.2011BAE06B05)+2 种基金the National High Technology Research Development Program of China(No.2011AA10A207)the National Basic Re-search Program of China(No.2010CB126100)the Fundamental Research Funds for the Central Universi-ties(No.222201314006).
文摘Molecular aggregation state of bioactive compounds plays a key role in bio-interactive procedure.Diverse ag-gregation states of bioactive compounds contribute to different biological or chemical properties.Water-bridge,as the simple hetero-molecular aggregation,has been found bridging the binding between many bioactive compounds and their targets through hydrogen bonding network,e.g.in the recognition of neonicotinoids with insect nAChRs.To better understanding the roles of water-bridge on bioactivities of compounds,an approach of hetero-dimeric ag-gregation with water was proposed.Quantitative structure-activity relationship(QSAR)and pharmacophore mod-eling investigations were applied on 19 neonicotinoids,as well as their aggregates with water.The aggregate-based CoMSIA,PHASE and linear QSAR models presented better statistical significance and predictabilities than the monomer ones,which indicated that the bioactivities correlated with the aggregate properties and water bridged hy-drogen bond of the active site.All results revealed the essential roles of water-bridge in ligand recognition,which should be considered in future ligand design and optimization.
