细胞亲和-UPLC-QTOF测定蟾蜍甾烯与宫颈癌HeLa细胞的亲和及与化合物计算分子属性的相关性分析

Cell extraction-UPLC-QTOF determination of the biological affinity of bufadienolides with HeLa cells and their correlation with properties computed from structure

目的测定蟾蜍甾烯类化合物(Bu)与人宫颈癌HeLa细胞的亲和率,分析其与化合物计算分子属性的相关性。方法蟾酥氯仿提取物与HeLa细胞亲和,采用UPLC-QTOF测定亲和后HeLa细胞裂解物和上清液中蟾蜍甾烯的水平,计算Bu与细胞的总亲和率。Pubchem数据库采集蟾蜍甾烯化合物的10种计算分子属性。统计分析两者间相关性。结果Bu与细胞的总亲和率与化合物脂水分配参数(XLogP3)、氢键供体(H-Bond Donor)、拓扑极性表面积(topological polarsurface area,TPSA)呈相关性,其相关系数分别是r=0.865(P<0.01),r=-0.901(P<0.01),r=-0.657(P<0.05)。与其它计算分子属性间不具有相关性(P>0.05)。结论蟾蜍甾烯与HeLa细胞发生不同程度亲和。化合物的脂水性、氢键供体个数和渗透性是影响蟾蜍甾烯与HeLa细胞亲和的非特异性因素。

Aim To assay the affinity rate of bufadienolides with HeLa cell line, and to analyze the correla- tion between the bioaffinity rates and the properties computed from structure of bufadienolides. Method The chloroform extract of Chansu was added into cultured HeLa cells. The contents of bufadienolides in the supernatant and cell were measured UPLC-QTOF. 10 properties computed from structure of bufadienolides were collected from Pubehem database. Result The coefficient of correlation between XLogP3 Donor and Topological Polar Surface Area wi , H-Bond th the decrease of bufadienolides ty, was r= 0.865 （P in cell supernatant after affini- 〈0.01）, r= -0.901 （P〈 0.01 ）, r = - 0. 657 （ P 〈 0. 05 ）, respectively. Other computed properties had no significant correlation with the bioaffinity rates. Conclusion Bufadienolides have different levels of affinity with HeLa cells, which corre- lates with their properties computed from structure.