Tsipis Athanassios C, Karapetsas Ioannis N
Laboratory of Inorganic and General Chemistry, Department of Chemistry, University of Ioannina, Ioannina, Greece.
Magn Reson Chem. 2017 Feb;55(2):145-153. doi: 10.1002/mrc.4523. Epub 2016 Sep 29.
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 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.
通过密度泛函理论计算方法可以高精度地预测一系列大型光活化抗癌二叠氮基铂（IV）、高哌嗪铂（IV）和多功能嗪铂（IV）配合物的Pt NMR化学位移，这些配合物很难通过实验以及复杂的四组分和二组分相对论计算来探测。计算得到的Pt NMR化学位移是建立高度预测性单参数定量构效关系模型的关键描述符，有助于设计具有高细胞毒性和选择性的基于光活化铂（IV）的抗肿瘤药物。版权所有© 2016约翰威立父子有限公司。
