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Prediction of 195 Pt NMR of photoactivable diazido‐ and azine‐Pt(IV) anticancer agents by DFT computational protocols
Author(s) -
Tsipis Athanassios C.,
Karapetsas Ioannis N.
Publication year - 2017
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4523
Subject(s) - chemistry , azine , density functional theory , computational chemistry , nuclear magnetic resonance spectroscopy , chemical shift , carbon 13 nmr , cytotoxicity , combinatorial chemistry , stereochemistry , organic chemistry , biochemistry , in vitro
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.