Literature DB >> 25812003

Response to "comment on 'structural determinants of drug partitioning in surrogates of phosphatidylcholine bilayer strata'".

Stefan Balaz1.   

Abstract

We used the solvatochromic correlation to explain the influence of characteristics of studied compounds on the partition coefficients (P) measured using n-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 measured P values are complemented by the P values 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 predicted PC16/W value 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.

Entities:  

Keywords:  Abraham solvation model; bilayer core surrogate; core; diacetyl phosphatidylcholine (DAcPC); headgroups; interface; linear solvation energy relationship (LSER); n-hexadecane/water partitioning; partition coefficient; solvatochromic correlation; transfer energy

Mesh:

Substances:

Year:  2015        PMID: 25812003      PMCID: PMC4690448          DOI: 10.1021/acs.molpharmaceut.5b00139

Source DB:  PubMed          Journal:  Mol Pharm        ISSN: 1543-8384            Impact factor:   4.939


  24 in total

1.  Rate-limited steps of human oral absorption and QSAR studies.

Authors:  Yuan H Zhao; Michael H Abraham; Joelle Le; Anne Hersey; Chris N Luscombe; Gordon Beck; Brad Sherborne; Ian Cooper
Journal:  Pharm Res       Date:  2002-10       Impact factor: 4.200

2.  Analysis of immobilized artificial membrane retention factors for both neutral and ionic species.

Authors:  Michael H Abraham; William E Acree; Alfred Fahr; Xiangli Liu
Journal:  J Chromatogr A       Date:  2013-05-10       Impact factor: 4.759

3.  Comment on "structural determinants of drug partitioning in surrogates of phosphatidylcholine bilayer strata".

Authors:  William E Acree; Michela Brumfield; Michael H Abraham
Journal:  Mol Pharm       Date:  2015-03-27       Impact factor: 4.939

4.  General model for estimating partition coefficients to organisms and their tissues using the biological compositions and polyparameter linear free energy relationships.

Authors:  Satoshi Endo; Trevor N Brown; Kai-Uwe Goss
Journal:  Environ Sci Technol       Date:  2013-05-29       Impact factor: 9.028

5.  A simple method for estimating in vitro air-tissue and in vivo blood-tissue partition coefficients.

Authors:  Michael H Abraham; Joelle M R Gola; Adam Ibrahim; William E Acree; Xiangli Liu
Journal:  Chemosphere       Date:  2014-07-17       Impact factor: 7.086

6.  Human intestinal absorption--neutral molecules and ionic species.

Authors:  Michael H Abraham
Journal:  J Pharm Sci       Date:  2014-06-05       Impact factor: 3.534

7.  The permeation of neutral molecules, ions, and ionic species through membranes: brain permeation as an example.

Authors:  Michael H Abraham
Journal:  J Pharm Sci       Date:  2010-12-03       Impact factor: 3.534

8.  Human skin permeation of neutral species and ionic species: extended linear free-energy relationship analyses.

Authors:  Keda Zhang; Ming Chen; Gerhard K E Scriba; Michael H Abraham; Alfred Fahr; Xiangli Liu
Journal:  J Pharm Sci       Date:  2012-03-13       Impact factor: 3.534

9.  Structural determinants of drug partitioning in surrogates of phosphatidylcholine bilayer strata.

Authors:  Viera Lukacova; Senthil Natesan; Ming Peng; Roman Tandlich; Zhanbin Wang; Sandra Lynch; Rajesh Subramaniam; Stefan Balaz
Journal:  Mol Pharm       Date:  2013-09-11       Impact factor: 4.939

10.  Structural determinants of drug partitioning in n-hexadecane/water system.

Authors:  Senthil Natesan; Zhanbin Wang; Viera Lukacova; Ming Peng; Rajesh Subramaniam; Sandra Lynch; Stefan Balaz
Journal:  J Chem Inf Model       Date:  2013-05-21       Impact factor: 4.956

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