No abstract

摘要 为寻找高效的抗肿瘤活性化合物, 设计并合成了一系列新型的去氢枞酸硝酸酯类化合物. 采用噻唑蓝(MTT)法 测定目标化合物对鼻咽癌(CNE-2)、肝癌(HepG2, BEL-7402)和宫颈癌(HeLa)细胞株以及人正常肝细胞株(HL-7702)和鼻 咽上皮细胞株(NP69)的细胞毒活性. 结果表明, 大多数杂合物的细胞毒性明显高于母体化合物. 其中, 12-溴去氢枞酸-3'-硝氧基丙酯(5j)对鼻咽癌 CNE-2 细胞株的抑制增殖活性优于顺铂, IC 50 值为(8.36±0.14) µmol/L, 12,14-二硝基去氢枞 酸-3'-硝氧基丙酯(5n)对肝癌 BEL-7402 细胞株的 IC 50 值为(11.23±0.21) µmol/L. 同时, 目标化合物对人正常肝细胞株

Molecularly imprinted polymers containing phenanthrene skeleton were prepared via suspension polymerization with ethylene glycol maleic rosinate acrylate (EGMRA) as a cross-linker, berberine hydrochloride as the template and methacrylic acid as the functional monomer. The binding characteristics of the molecularly imprinted polymers and their templates were evaluated via equilibrium binding, whereas those of berberine hydrochloride on molecularly imprinted polymers were evaluated via Scatchard analysis. The adsorption energy was measured via microcalorimetry, whereas the selective recognition of molecularly imprinted polymers was investigated through high-performance liquid chromatography. Scatchard plot analysis reveals the formation of two types of binding sites in the molecularly imprinted polymers, with their respective equilibrium dissociation constants at Kd1 = 0.0204 and Kd2 = 0.0507 mmol•L -1 . The heat flow curve exhibits an endothermic peak and two relatively weak exothermic peaks for the adsorption. Selective adsorption results demonstrate the high affinity and berberine hydrochloride selectivity of the molecularly imprinted polymers.

Ab initio MO calculations including electron correlation with the 4-31c and 4-31c** basis sets were performed in order to study the formhydroxamic acid-formhydroximic acid tautomerism. The geometries, relative energies, and activation energy of the tautomer and transition state were determined. Based on total-energy calculations at the ~~4 / 4 -3 1~* * / /~~~/ 4 -3 1~* * plus the scaled zero-point vibration energy level, the energy of formhydroxamic acid is determined to be lower than that of formhydroximic acid by 40.7 kJ/mol. The activation energy of the formhydroxamic acid-farmhydroximic acid tautomerism via a 1,3-intramolecular hydrogen shift is 151.4 kJ/mol.