Evaluation of deuterium isotope effects in normal-phase LC-MS-MS separations using a molecular modeling approach

Journal of Chromatographic Science
Sunil S IyerH Thomas Karnes

Abstract

Molecular modeling of stationary phases presents a unique challenge because there is little available experimentally derived structural information. Verified interaction mechanisms at a molecular level with analytes are also rare. Molecular mechanics calculations using the Tripos force field were carried out to qualitatively and quantitatively assess stationary phase interactions. Binding energy values of -15.40, 15.28, -12.53, and -12.34 kcal/mol, respectively, are obtained for olanzapine (OLZ), OLZ-D3, des-methyl olanzapine (DES), and DES-D8 that corresponded to the retention behavior of the four compounds observed using liquid chromatography-mass spectrometry (MS)-MS. The model explains, semiquantitatively, the deuterium isotope effect in the normal-phase chromatographic separation of these compounds.

Citations

Sep 4, 2014·Clinica Chimica Acta; International Journal of Clinical Chemistry·Chao YuanSihe Wang
Mar 14, 2014·Rapid Communications in Mass Spectrometry : RCM·Paul J TrimMarten F Snel
May 2, 2015·Bioanalysis·Steve UngerEdward Wells
Aug 18, 2017·Angewandte Chemie·Jens AtzrodtMarc Reid
Jul 24, 2020·Analytical Methods : Advancing Methods and Applications·Magda Caban, Piotr Stepnowski
Mar 19, 2014·Journal of Labelled Compounds & Radiopharmaceuticals·Morten KarlsenBård Helge Hoff
Feb 27, 2016·Mass Spectrometry Reviews·Wolf D Lehmann
May 19, 2020·Metabolomics : Official Journal of the Metabolomic Society·Mohammad Khodadadi, Morteza Pourfarzam
Nov 21, 2018·Biomolecules·Alexander Triebl, Markus R Wenk
Sep 5, 2020·Rapid Communications in Mass Spectrometry : RCM·Anne J KleinnijenhuisMaarten Hekman
Dec 2, 2020·Journal of Pharmacological and Toxicological Methods·Benedicte JørgenrudThomas Berg
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Paulina Grocholska, Remigiusz Bąchor
Jul 12, 2017·Journal of Proteome Research·Yuanyuan ZhangYonghao Yu
Aug 21, 2012·Journal of the American Chemical Society·Chen ZhaoKen D Shimizu
Jul 4, 2018·Analytical Chemistry·Pratima PathakAlexandre A Shvartsburg
Feb 2, 2019·Analytical Chemistry·Matthew A BairdAlexandre A Shvartsburg
Sep 3, 2021·Journal of Pharmaceutical and Biomedical Analysis·Vladimir Ioffe
Jun 13, 2009·Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences·Guodong Zhang, Chad E Wujcik

❮ Previous
Next ❯

Related Feeds

Antipsychotic Drugs

Antipsychotic drugs are a class of medication primarily used to manage psychosis (including delusions, hallucinations, paranoia or disordered thought), principally in schizophrenia and bipolar disorder. Discover the latest research on antipsychotic drugs here