Bohl M, Ponsold K, Reck G
J Steroid Biochem. 1984 Oct;21(4):373-9. doi: 10.1016/0022-4731(84)90299-1.
Empirical molecular electrostatic potentials and a rigid receptor H atom model are used to calculate differences in the interaction energy of cardiotonic steroids with the digitalis receptor. An attempt is made to map the receptor H binding sites for two different steroid conformations with respect to 17 beta side-chain orientation. The calculated interaction energies using single-crystal X-ray structure data indicate linear relationships with the Na+, K+-ATPase inhibitory activity. On the basis of these correlations, the activity of 8 so far pharmacologically not investigated steroids containing C = O in 17 beta substituents are estimated with the help of structural data determined by means of the semiempirical CNDO molecular orbital theory.
利用经验分子静电势和刚性受体氢原子模型来计算强心甾类与洋地黄受体相互作用能的差异。尝试针对17β侧链取向的两种不同甾体构象绘制受体氢结合位点。使用单晶X射线结构数据计算得到的相互作用能表明其与Na +、K + -ATP酶抑制活性呈线性关系。基于这些相关性，借助通过半经验CNDO分子轨道理论确定的结构数据，估算了17β取代基中含有C = O的8种迄今尚未进行药理研究的甾体的活性。
