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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。
Objective To determine the affinity of toad steroid (Bu) to human cervical carcinoma HeLa cells and analyze their correlation with the calculated molecular properties of compounds. Methods The chloroform extracts of Toadstool were affinity with HeLa cells. The level of Bufogenin in lysate and supernatant of HeLa cells was determined by UPLC-QTOF, and the total affinities of Bu and cells were calculated. The Pubchem database collects 10 calculated molecular properties of the bufadienol compound. Statistical analysis of the correlation between the two. Results The total affinities of Bu with cells were correlated with XLogP3, H-Bond Donor and topological polarsurface area (TPSA), and their correlation coefficients were r = -0.801 (P <0.01), r = -0.901 (P <0.01), r = -0.657 (P <0.05). There was no correlation with other calculated molecular properties (P> 0.05). Conclusion Toad stoerene has different degrees of affinity with HeLa cells. The lipid, the number of hydrogen bond donors and the permeability of the compound are non-specific factors that affect the affinity of the bufadienol to HeLa cells.