Prediction of 195 Pt NMR of photoactivable diazido- and azine-Pt(IV) anticancer agents by DFT computational protocols
Copyright © 2016 John Wiley & Sons, Ltd.
Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 55(2017), 2 vom: 04. Feb., Seite 145-153 |
---|---|
1. Verfasser: | |
Weitere Verfasser: | |
Format: | Online-Aufsatz |
Sprache: | English |
Veröffentlicht: |
2017
|
Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
Schlagworte: | Journal Article 195Pt NMR DFT QSAR photoactivable anticancer azine-Pt(IV) complexes photoactivable anticancer diazido-Pt(IV) complexes Antineoplastic Agents Azides Coordination Complexes Piperazines mehr... |
Zusammenfassung: | Copyright © 2016 John Wiley & Sons, Ltd. 195 Pt NMR chemical shifts for a series of large-sized photoactivable anticancer diazido-Pt(IV), homopiperizine-Pt(IV) and multifunctional azine-Pt(IV) complexes hardly to be probed experimentally and by sophisticated four-component and two-component relativistic calculations are predicted with high accuracy by density functional theory computational protocols. The calculated 195 Pt NMR chemical shifts constitute a crucial descriptor for making highly predictive one-parameter quantitative structure activity relationships models that help in designing photoactivable Pt(IV)-based antitumor agents with high cytotoxicity and selectivity. Copyright © 2016 John Wiley & Sons, Ltd |
---|---|
Beschreibung: | Date Completed 06.04.2018 Date Revised 06.04.2018 published: Print-Electronic Citation Status MEDLINE |
ISSN: | 1097-458X |
DOI: | 10.1002/mrc.4523 |