期刊
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
卷 111, 期 -, 页码 226-237出版社
ELSEVIER
DOI: 10.1016/j.ejps.2017.09.036
关键词
Nucleosides; Boron clusters; Lipophilicity; Shake flash method; beta-Cyclodextrin; Quantum calculations
资金
- National Science Centre, Poland [N N204 531739, 2014/14/E/ST5/00577]
- Institute of Medical Biology, Polish Academy of Sciences
- Wroclaw Centre for Networking and Supercomputing [443]
Lipophilicity was investigated for 20 2'-deoxyribonucleoside derivatives modified with electron-neutral 1,2-dicarba-closo-dodecaborane, 1,12-dicarba-closo-dodecaborane, 7,8-dicarba-nido-undecaborate anion, and metallacarborane containing Co, Fe, or Cr. The partition coefficient (P) for neutral conjugates and the distribution coefficient (D-7.4) for ionic compounds were determined as a lipophilicity descriptor using a shake-flask method. All modified nucleosides had P/D-7.4 values higher than those of an appropriate unmodified 2'-closo-dodecaborane and metallacarborane was found to be three orders of magnitude higher than that of its unmodified counterpart. The lowest impact on the P/D-7.4 values of the conjugates was observed for the 7,8-dicarba-nidoundecaborate anion. A preliminary molecular modeling study of a thymidine-carborane conjugate with beta-cyclodextrin confirmed the ability of the components to form an inclusion complex.
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