AMBIENTUM BIOETHICA BIOLOGIA CHEMIA DIGITALIA DRAMATICA EDUCATIO ARTIS GYMNAST. ENGINEERING EPHEMERIDES EUROPAEA GEOGRAPHIA GEOLOGIA HISTORIA HISTORIA ARTIUM INFORMATICA IURISPRUDENTIA MATHEMATICA MUSICA NEGOTIA OECONOMICA PHILOLOGIA PHILOSOPHIA PHYSICA POLITICA PSYCHOLOGIA-PAEDAGOGIA SOCIOLOGIA THEOLOGIA CATHOLICA THEOLOGIA CATHOLICA LATIN THEOLOGIA GR.-CATH. VARAD THEOLOGIA ORTHODOXA THEOLOGIA REF. TRANSYLVAN
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The STUDIA UNIVERSITATIS BABEŞ-BOLYAI issue article summary The summary of the selected article appears at the bottom of the page. In order to get back to the contents of the issue this article belongs to you have to access the link from the title. In order to see all the articles of the archive which have as author/co-author one of the authors mentioned below, you have to access the link from the author's name. |
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STUDIA CHEMIA - Issue no. 4 / 2016 | |||||||
Article: |
PREDICTING CHROMATOGRAPHIC BEHAVIOR OF SEVERAL CHIRAL β-BLOCKERS FROM MOLECULAR STRUCTURE BY QSPR ANALYSIS. Authors: MONA-MARIA TALMACIU, EDE BODOKI, JAMES PLATTS, RADU OPREAN. |
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Abstract: VIEW PDF: Predicting Chromatographic behavior of Several Chiral Β-Blockers from Molecular Structure by QSPR Analysis The chiral HPLC separation parameters of a series of fourteen β-blockers previously performed on four polysaccharide-based chiral stationary phases (CSPs) was evaluated through computational techniques, using a set of 340 molecular descriptors (MD), calculated with the Molecular Operating Environment (MOE) software. Several semi-empirical mathematical models were built and refined by PLS, O2PLS multivariate data analysis and by PLS-Tree® clustering, correlating chromatographic data with the descriptors. The resulting models revealed the importance of certain analyze descriptors shaping chromatographic behaviour of the studied enantiomers. The chiral selector backbone as well as the presence of halogen atom(s) in the structure of the used stationary phase appears to exert an influence on the type of descriptors that significantly contribute either positively or negatively on the prediction power of the developed models. The influence of additive on the predictive power of models was also briefly analysed. This QSPR study generated models with a good predictive power. However, these results could be substantially improved in the future by including the descriptors for the chiral selectors and additives in the model and by performing docking studies. Keywords: Molecular descriptors, MOE, β-blockers, clustering, chiral HPLC Published Online: 2016-12 |
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