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Prediction on the chiral behaviors of drugs with amine moiety on the chiral cellobiohydrolase stationary phase using a partial least square method

Title
Prediction on the chiral behaviors of drugs with amine moiety on the chiral cellobiohydrolase stationary phase using a partial least square method
Authors
Choi, SOLee, SHChoo, HYP
Ewha Authors
박혜영
SCOPUS Author ID
박혜영scopus
Issue Date
2004
Journal Title
ARCHIVES OF PHARMACAL RESEARCH
ISSN
0253-6269JCR Link
Citation
vol. 27, no. 10, pp. 1009 - 1015
Keywords
QSRRCoMFAresolutionseparation factorchiral separation
Publisher
PHARMACEUTICAL SOCIETY KOREA
Indexed
SCIE; SCOPUS; KCI WOS scopus
Abstract
Quantitative Structure-Resolution Relationship (QSRR) using the Comparative Molecular Field Analysis (CoMFA) software was applied to predict the chromatographic behaviors of chiral drugs with an amine moiety on the chiral cellobiohydrolase (CBH) columns. As a result of the Quantitative CoMFA-Resolution Relationship study, using the partial least square method, prediction of the behavior of drugs with amine moiety upon chiral separation became possible from their three dimensional molecular structures. When a mixed mobile phase of 10 mM aqueous phosphate buffer (pH 7.0) - isopropanol (95 : 5) was employed, the best Quantitative CoMFA- Resolution Relationship, derived from the study, provided a cross-validated q(2) = 0.933, a normal r(2) = 0.905, while the best Quantitative CoMFA-Separation Factor Relationship, also derived from the study, yielded a cross-validated q(2) = 0.939, a normal r(2) = 0.991. When all of these results are considered, this QSRR-CoMFA analysis appears to be a very useful tool for the preliminary prediction on the chromatographic behaviors of drugs with an amine moiety inside chiral CBH columns.
DOI
10.1007/BF02975422
Appears in Collections:
약학대학 > 약학과 > Journal papers
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