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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.4523
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|a eng
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|a Tsipis, Athanassios C
|e verfasserin
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|a Prediction of 195 Pt NMR of photoactivable diazido- and azine-Pt(IV) anticancer agents by DFT computational protocols
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|c 2017
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|a Text
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|a ƒaComputermedien
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|a Date Completed 06.04.2018
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|a Date Revised 06.04.2018
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2016 John Wiley & Sons, Ltd.
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|a 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
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|a 195Pt NMR
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|a DFT
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|a QSAR
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|a photoactivable anticancer azine-Pt(IV) complexes
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|a photoactivable anticancer diazido-Pt(IV) complexes
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|a Antineoplastic Agents
|2 NLM
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|a Azides
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|a Coordination Complexes
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|a Piperazines
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|a Karapetsas, Ioannis N
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|t Magnetic resonance in chemistry : MRC
|d 1985
|g 55(2017), 2 vom: 04. Feb., Seite 145-153
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|g pages:145-153
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