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Electrochemical and in silico approaches for liver metabolic oxidation of antitumor-active triazoloacridinone C-1305

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Journal of Pharmaceutical Analysis 2020年第4期10卷 376-384页

作者： Agnieszka Potega Dorota Zelaszczyk Zofia Mazerska Department of Pharmaceutical Technology and Biochemistry Faculty of ChemistryGdansk University of TechnologyGabriela Narutowicza St.11/12Gdansk80-233Poland Department of Organic Chemistry Faculty of PharmacyJagiellonian UniversityMedyczna St.9Krakow30-688Poland

5-Dimethylaminopropylamino-8-hydroxytriazoloacridinone(C-1305)is a promising antitumor compound developed in our laboratory.A better understanding of its metabolic transformations is still needed to explain the multidirectional mechanism of pharmacological action of triazoloacridinone derivatives at ***,the aim of the current work was to predict oxidative pathways of C-1305 that would reflect its phase I *** multi-tool analysis of C-1305 metabolism included electrochemical conversion and in silico sites of metabolism predictions in relation to liver microsomal *** the framework of the first approach,an electrochemical cell was coupled on-line to an electrospray ionization mass *** effluent of the electrochemical cell was also injected onto a liquid chromatography column for the separation of different products formed prior to mass spectrometry *** silico studies were performed using MetaSite *** microsomal incubation was employed as a reference *** found that C-1305 underwent electrochemical oxidation primarily on the dialkylaminoalkylamino *** unknown N-dealkylated and hydroxylated C-1305 products have been *** electrochemical system was also able to simulate oxygenation *** pattern of C-1305 metabolism has been predicted using in silico *** proposed strategies showed high agreement in relation to the generated metabolic products of ***,we conclude that they can be considered as simple alternatives to enzymatic assays,affording time and cost efficiency.

关键词： Antitumor triazoloacridinone P450-catalyzed reactions Electrochemistry/mass spectrometry In silico metabolism Prediction liver microsomal assay

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