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Correlation of di‐ and tripeptide distribution coefficients with structure via unitary molecular indices
Author(s) -
Molnar Stephen P.,
King James W.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)69:1<49::aid-qua7>3.0.co;2-x
Subject(s) - tripeptide , series (stratigraphy) , chemistry , dipeptide , mathematics , linear regression , computational chemistry , unitary state , distribution (mathematics) , moment (physics) , thermodynamics , statistical physics , statistics , mathematical analysis , quantum mechanics , physics , peptide , paleontology , biochemistry , political science , law , biology
The unitary molecular structure indices, viz., the integrated molecular transform ( FT m ), the integrated electronic transform ( FT e ), the integrated charge transform ( FT c ), the normalized molecular moment ( M n ), and the normalized electronic moment ( M e ) were used in separate trials to model the reported apparent distribution coefficients (log P ′) of 25 dipeptides and 34 tripeptides. Linear regressions indicated that the two series should be considered separately as shown by the correlation coefficients and F statistics. In these cases, the former exceeded 0.75 generally and reached 0.795 for the FT e . The correlation coefficients for the FT c index were 0.692 and 0.380, respectively, for the two series and thus indicative of its inadequacy as a descriptor for this model. A bivariant regression of log P ′ against M n and M e did not improve on the monovariant models. The molecular weight as a structure surrogate gave adequate correlation coefficients but is not recommended as structure parameters are implicit rather than explicit. The M n or M e correlations may be used to estimate log P ′ for compounds similar to those in the dipeptide series, and FT e , likewise in the tripeptide series. The possible requirement for an amide group descriptor is discussed. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 49–56, 1998