本文以L-硒代胱氨酸为原料合成了L-硒-甲基硒代半胱氨酸(L-MSC),结构经1H NMR、13 C NMR、HRMS和单晶X射线衍射(XRD)表征。L-MSC与甲硫氨酸氨肽酶2(MetAP2)5D6E蛋白的分子对接结果显示,两者具有较好的氢键作用,且两个氢键与ASP251残基...本文以L-硒代胱氨酸为原料合成了L-硒-甲基硒代半胱氨酸(L-MSC),结构经1H NMR、13 C NMR、HRMS和单晶X射线衍射(XRD)表征。L-MSC与甲硫氨酸氨肽酶2(MetAP2)5D6E蛋白的分子对接结果显示,两者具有较好的氢键作用,且两个氢键与ASP251残基形成键角为72.71°的六元刚性船式构象,L-MSC对HEPG2,SGC790和MCF7细胞的体外增殖抑制活性呈剂量依赖关系,在100μM浓度时的抑制率%分别为72.80±1.21、29.32±1.36和39.54±1.62(CCDC:1870311)。展开更多
The title compound 4-(2-acetonyl-selanyl-benzamido) benzoic acid was synthesized and its structure was determined by NMR, HR MS and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P21/...The title compound 4-(2-acetonyl-selanyl-benzamido) benzoic acid was synthesized and its structure was determined by NMR, HR MS and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P21/n, with a = 5.18537(19), b = 18.9308(7), c = 16.6586(5) ?, b = 95.857(3)°, V = 1626.72(10) ?3, Z = 4, Dc = 1.536 g/cm3, m = 3.302 mm-1, F(000) = 760, the final R = 0.0466 and wR = 0.1353 for 2308 observed reflections with I > 2σ(I). In silico docking studies were carried out to evaluate the anti-ischemic stroke activities for twenty-one ischemic stroke associated proteins by Autodock 4.2 software. The title compound has better activity against ischemic stroke than Ebselen.展开更多
文摘本文以L-硒代胱氨酸为原料合成了L-硒-甲基硒代半胱氨酸(L-MSC),结构经1H NMR、13 C NMR、HRMS和单晶X射线衍射(XRD)表征。L-MSC与甲硫氨酸氨肽酶2(MetAP2)5D6E蛋白的分子对接结果显示,两者具有较好的氢键作用,且两个氢键与ASP251残基形成键角为72.71°的六元刚性船式构象,L-MSC对HEPG2,SGC790和MCF7细胞的体外增殖抑制活性呈剂量依赖关系,在100μM浓度时的抑制率%分别为72.80±1.21、29.32±1.36和39.54±1.62(CCDC:1870311)。
基金supported by the Natural Science Foundation of Henan Province(No.182300410353)the Doctoral Research Start-up Fund of Henan University of Science and Technology(No.4008/13480055)
文摘The title compound 4-(2-acetonyl-selanyl-benzamido) benzoic acid was synthesized and its structure was determined by NMR, HR MS and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P21/n, with a = 5.18537(19), b = 18.9308(7), c = 16.6586(5) ?, b = 95.857(3)°, V = 1626.72(10) ?3, Z = 4, Dc = 1.536 g/cm3, m = 3.302 mm-1, F(000) = 760, the final R = 0.0466 and wR = 0.1353 for 2308 observed reflections with I > 2σ(I). In silico docking studies were carried out to evaluate the anti-ischemic stroke activities for twenty-one ischemic stroke associated proteins by Autodock 4.2 software. The title compound has better activity against ischemic stroke than Ebselen.