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Overview of experimental and computational methods for the determination of the pKa values of 5-fluorouracil, cyclophosphamide, ifosfamide, imatinib and methotrexate
Trends in Analytical Chemistry ( IF 13.1 ) Pub Date : 2017-09-18 , DOI: 10.1016/j.trac.2017.09.009
Katarzyna Mioduszewska , Joanna Dołżonek , Dariusz Wyrzykowski , Łukasz Kubik , Paweł Wiczling , Celina Sikorska , Michał Toński , Zbigniew Kaczyński , Piotr Stepnowski , Anna Białk-Bielińska

We present a review of the available literature concerning pKa values and methods for the determination of selected anticancer drugs as well as the most up-to-date knowledge on their different ionic forms depending on solution pH. Additionally, to clarify the existing state of knowledge we have presented an overview on the obtained pKa values with the use of experimental and computational methods. As a result, we have demonstrated and proposed acid-base equilibria of cyclophosphamide (CF), ifosfamide (IF), 5-fluorouracil (5-FU), methotrexate (MTX), and imatinib (IMT) in an aqueous solution, and their species distribution curves as a function of pH calculated on the basis of the acid dissociation constants, which are as follows:

中文翻译:

测定5-氟尿嘧啶,环磷酰胺,异环磷酰胺,伊马替尼和甲氨蝶呤的pKa值的实验和计算方法概述

我们介绍了有关pKa值和用于确定所选抗癌药物的方法的现有文献的综述,以及有关取决于溶液pH值的不同离子形式的最新知识。另外,为了澄清现有的知识状态,我们使用实验和计算方法对获得的pKa值进行了概述。结果,我们证明并提出了水溶液中环磷酰胺(CF),异环磷酰胺(IF),5-氟尿嘧啶(5-FU),甲氨蝶呤(MTX)和伊马替尼(IMT)的酸碱平衡及其组成根据酸解离常数计算的物种分布曲线随pH的变化关系如下:
更新日期:2017-09-19
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