Response to "comment on 'structural determinants of drug partitioning in surrogates of phosphatidylcholine bilayer strata'".
Response to "comment on 'structural determinants of drug partitioning in surrogates of phosphatidylcholine bilayer strata'".
复制标题
回应“关于‘磷脂酰胆碱双层替代物中药物分配的结构决定因素’的评论”。
DOI：
10.1021/acs.molpharmaceut.5b00139
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发表时间：
2015
影响因子：
4.9
通讯作者：
Balaz,Stefan
中科院分区：
文献类型：
--
作者：
Balaz,Stefan
我们使用溶剂化显色相关性来解释所研究的化合物的特性对使用正十六烷（C16）和新的头基替代物（二乙酰磷脂酰胆碱，DAcPC）测量的分配系数（P）的影响，并将它们与包括C16/水（W）系统在内的其他系统中的那些进行比较。评论分析了为什么我们的C16/W系统的相关性的标准偏差（SD）高于以前发表的。主要原因是，在我们的，小得多，数据集测量的P值是由一个可靠的，无关的方法预测的P值补充。我们认为，对于上述比较而言，这种做法是可以接受的。我们并没有像评论中所建议的那样仅使用实验值，因为溶剂化显色相关性虽然显示SD降低35%，但伴随着其中一个回归系数的符号变化。建议使用特殊的solvatochromic溶质特性的一些化合物和替换predictedPC 16/W值的实验值导致改善的相关性。我们的相关性和发表在评论和以前的文章中所观察到的差异并不影响我们的主要结论，溶质的溶剂化的替代品（DAcPC和C16）内双层地层。
We used the solvatochromic correlation to explain the influence of characteristics of studied compounds on the partition coefficients (P) measured usingn-hexadecane (C16) and the novel headgroup surrogate (diacetyl phosphatidylcholine, DAcPC), and compared them with those in other systems, including the C16/water (W) system. The comment analyzes why our correlation for the C16/W system has the standard deviation (SD) higher than that published previously. The main reason is that in our, much smaller, data set the measuredPvalues are complemented by thePvalues predicted by a reliable, unrelated method. We believe that this approach is acceptable for the aforementioned comparison. We did not use just experimental values, as suggested in the comment, because the solvatochromic correlation, although exhibiting 35% reduction in the SD, was accompanied by a sign change of one of the regression coefficients. The recommended use of special solvatochromic solute characteristics for a few compounds and replacement of a predictedPC16/Wvalue by the experimental value resulted in improved correlations. The observed differences between our correlation and those published in the comment and in a previous article do not affect our main conclusions regarding the solvation of solutes in the surrogates (DAcPC and C16) of intrabilayer strata.