2020 / 04

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DOI: 10.24075/brsmu.2020.048

ORIGINAL RESEARCH

Complexes of fluconazole with alanine, lysine and threonine: mass spectrometry and theoretical modeling

Chagovets VV, Starodubtseva NL, Frankevich VE
About authors

Kulakov National Medical Research Center for Obstetrics, Gynecology and Perinatology, Moscow, Russia

Correspondence should be addressed: Vitaly V. Chagovets
Oparina, 4, Moscow, 117198; moc.liamg@stevogahcvv

About paper

Funding: the study was carried out as a part of the convention № 05.604.21.0241, Development of a Technology for Personalized Treatment of Mothers and Newborns With Infectious and Inflammatory Diseases Caused by Multi-resistant Strains of Microorganisms, Based on Genotyping of Pathogens and Therapeutic Drug Monitoring of Antimicrobial Drugs (item 1,2, queue 1), of the Ministry of Science and Higher Education of the Russian Federation. Programme for Research and Development in Priority Areas of Development of the Russian Scientific and Technological Complex for 2014-2020. Project ID: RFMEFI60419X0241.

Author contribution: Chagovets VV, Frankevich VE, Starodubtseva NL — study concept and design, data processing; Chagovets VV — statistical analysis; Chagovets VV, Starodubtseva NL — manuscript writing; Frankevich VE — editing.

Received: 2020-07-22 Accepted: 2020-08-13 Published online: 2020-08-23
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Fig. 1. Positive ion mass spectrum of the sample containing fluconazole, alanine, threonine and lysine
Fig. 2. Tandem mass spectra of fluconazole complexes with alanine (А), threonine (B) and lysine (C) acquired using the positive ion mode
Fig. 3. Correlation between the fluconazole-amino acid complex precursor ion peak relative intensity and the collision energy (CE)
Fig. 4. Structure of fluconazole complexes with alanine (А), lysine (B) and threonine (C) optimized by the B3LYP/6-311++G** method
Table 1. Fluconazole–amino acid complexes characteristics
Note: 1 — mass spectral complex peak intensity, au (Fig. 1); 2 — energy needed for the tandem mass spectral precursor ion peak intensity reduction by 50%; 3 — interaction energy calculated by quantum chemical method B3LYP/6-311++G**.
Table 2. Energy values for complex components and fluconazole-amino acid complexes; interaction energy values obtained by quantum chemical methods B3LYP/3-21 and B3LYP/6-311++G**