A three-dimensional complex [Cu（3-ampy）（HEO）4]（SO4）·（H2O） （3-ampy = 3-amino- pyridine） has been synthesized. Crystallographic data： C5H16CuN2O9S, Mr = 343.80, triclinic, space group P1, a = 7.675（2）,...A three-dimensional complex [Cu（3-ampy）（HEO）4]（SO4）·（H2O） （3-ampy = 3-amino- pyridine） has been synthesized. Crystallographic data： C5H16CuN2O9S, Mr = 343.80, triclinic, space group P1, a = 7.675（2）, b = 8.225（3）, c = 10.845（3）A, α= 86.996（4）, β = 76.292（4）, γ= 68.890（4）°, V = 620.0（3）A^3, Z = 2, Dc = 1.841 g/cm^3, F（000） = 354 and μ = 1.971 mm^-1. The structure was refined to R = 0.0269 and wR = 0.0659 for 1838 observed reflections （I 〉 2a（/））. The structure consists of [Cu（3-ampy）（H2O）4]^2＋ cations, SO4^2- anions and lattice water molecules. 3-Ampy acting as a bidentate bridging ligand generates a 1D covalent chain. A supramolecular 2D framework is formed through π-π stacking of pyridine rings. The lattice water molecules and SO4^2- anions are located between the adjacent 2D frameworks. The hydrogen bonding interactions from lattice water molecules and SO4^2- anions to coordinate water extend the 2D framework into a 3D network.展开更多
Seven transition metal complexes of Mn<sup>2+</sup>, Ni<sup>2+</sup>, Co<sup>2+</sup>, Cu<sup>2+</sup> and Zn<sup>2+</sup> with 3-aminopyridine (3-APy) as li...Seven transition metal complexes of Mn<sup>2+</sup>, Ni<sup>2+</sup>, Co<sup>2+</sup>, Cu<sup>2+</sup> and Zn<sup>2+</sup> with 3-aminopyridine (3-APy) as ligand have been synthesized, characterized by different techniques and their antibacterial activities were studied. Molecular modeling calculations were performed using DMOL<sup>3</sup> program in materials studio package which is designed for the realization of large scale density functional theory calculation (DFT). The quantum mechanical and chemical reactivity parameters such as chemical hardness, chemical potential, electronegativity, electrophilicity index and Homo-Lumo energy gap were obtained theoretically and were used to understand the biological activity of the prepared compounds. Some complexes were tested for their in-vitro cytotoxic activity in human lung cancer cell lines (A-549 cell line), and structureactivity relationships were established. In general, the coordination to Co<sup>2+</sup> increased the cytotoxicity while the Ni<sup>2+</sup> complexes show reduced cytotoxic activity compared to the metal-free 3-aminopyridine.展开更多
背景:3D打印技术可根据患者实际病情和治疗需求设计构建模型、手术导板和个性化植入体或固定物,在创伤性骨折修复中展示了巨大的应用前景。目的:综述3D打印技术在创伤性骨折中的应用。方法:检索Web of science、PubMed和中国知网数据库2...背景:3D打印技术可根据患者实际病情和治疗需求设计构建模型、手术导板和个性化植入体或固定物,在创伤性骨折修复中展示了巨大的应用前景。目的:综述3D打印技术在创伤性骨折中的应用。方法:检索Web of science、PubMed和中国知网数据库2020-2024年发表的创伤骨科领域3D打印技术应用的相关文献,英文检索词为“traumatic fracture,3D printing technology,digital model,surgical guide”,中文检索词为“创伤性骨折,3D打印技术,数字模型,手术导板”,经筛选和分析,最终纳入60篇文献进行分析。结果与结论:①创伤性骨折是各种致伤因素导致的骨骼连续性中断和完整性破坏的骨折现象,以可靠方案提高复位愈合效果,已成为骨外科相关研究领域亟需解决的热点问题;②3D打印技术是以数字模型数据为基础的,运用粉末状金属或聚合物等可黏合成型材料以立体光刻、沉积建模和光聚合物喷射等形式制造满足需求三维实体的技术,在数字骨科生物医学领域应用广泛;③3D打印技术在疾病诊断、术前规划、重建骨折三维模型、定制骨科植入体、定制固定支具及假肢、手术导板制作和骨缺损修复等方面发挥了显著的优势,可根据患者实际病情和治疗需求设计构建模型、手术导板和个性化植入体或固定物,为创伤性骨折的治疗提供了新的思路。展开更多
基金the Natural Science Found Council of China (Nos. 20671011, 20331010, 90406002 and 90406024) the Key Laboratory of Structural Chemistry Foundation (No. 060017)
文摘A three-dimensional complex [Cu（3-ampy）（HEO）4]（SO4）·（H2O） （3-ampy = 3-amino- pyridine） has been synthesized. Crystallographic data： C5H16CuN2O9S, Mr = 343.80, triclinic, space group P1, a = 7.675（2）, b = 8.225（3）, c = 10.845（3）A, α= 86.996（4）, β = 76.292（4）, γ= 68.890（4）°, V = 620.0（3）A^3, Z = 2, Dc = 1.841 g/cm^3, F（000） = 354 and μ = 1.971 mm^-1. The structure was refined to R = 0.0269 and wR = 0.0659 for 1838 observed reflections （I 〉 2a（/））. The structure consists of [Cu（3-ampy）（H2O）4]^2＋ cations, SO4^2- anions and lattice water molecules. 3-Ampy acting as a bidentate bridging ligand generates a 1D covalent chain. A supramolecular 2D framework is formed through π-π stacking of pyridine rings. The lattice water molecules and SO4^2- anions are located between the adjacent 2D frameworks. The hydrogen bonding interactions from lattice water molecules and SO4^2- anions to coordinate water extend the 2D framework into a 3D network.
文摘Seven transition metal complexes of Mn<sup>2+</sup>, Ni<sup>2+</sup>, Co<sup>2+</sup>, Cu<sup>2+</sup> and Zn<sup>2+</sup> with 3-aminopyridine (3-APy) as ligand have been synthesized, characterized by different techniques and their antibacterial activities were studied. Molecular modeling calculations were performed using DMOL<sup>3</sup> program in materials studio package which is designed for the realization of large scale density functional theory calculation (DFT). The quantum mechanical and chemical reactivity parameters such as chemical hardness, chemical potential, electronegativity, electrophilicity index and Homo-Lumo energy gap were obtained theoretically and were used to understand the biological activity of the prepared compounds. Some complexes were tested for their in-vitro cytotoxic activity in human lung cancer cell lines (A-549 cell line), and structureactivity relationships were established. In general, the coordination to Co<sup>2+</sup> increased the cytotoxicity while the Ni<sup>2+</sup> complexes show reduced cytotoxic activity compared to the metal-free 3-aminopyridine.
