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Izucheniye mekhanizmov deystviya preparatov triazola i ponimaniye molekulyarnoy osnovy ikh affinnosti i spetsifichnosti mozhet byt' ispol'zovano dlya ratsional'noy razrabotki novykh lekarstvennykh sredstv. Tsel'yu raboty bylo izuchit' kompleksy predstavitelya klassa triazolov flukonazola s aminokislotami s pomoshch'yu mass-spektrometrii, molekulyarnoy dinamiki i kvantovo-khimicheskikh ab initio raschetov. V khode eksperimental'nogo issledovaniya s pomoshch'yu mass-spektrometrii s elektroraspylitel'noy ionizatsiyey i tandemnoy mass-spektrometrii byli proanalizirovany rastvory flukonazola, alanina, lizina i treonina. Molekulyarno-dinamicheskoye modelirovaniye kompleksov flukonazola s aminokislotami provodili s ispol'zovaniyem silovogo polya CHARMM. Kvantovo-khimicheskiye raschety struktury i energeticheskikh parametrov kompleksov provodili na urovne teorii funktsionala plotnosti s ispol'zovaniyem funktsiy B3LYP s bazisom 3-21G i 6-311++G**. Mass-spektry pokazali, chto flukonazol obrazuyet stabil'nyye kompleksy s aminokislotami v stekhiometricheskom sootnoshenii 1 : 1. Po rezul'tatam tandemnoy mass-spektrometrii s var'irovaniyem energii fragmentatsii ionov-assotsiatov flukonazola s aminokislotami postroyen sleduyushchiy ryad: [Fluc + Ala + H]+ &lt; [Fluc + Lys + H]+ &lt; [Fluc + Thr + H]+. Poluchivshiyesya v rezul'tate kvantovo-khimicheskikh raschetov energii vzaimodeystviya mezhdu flukonazolom i aminokislotoy obrazuyut ryad, analogichnyy poluchennomu po eksperimental'nym dannym. Takim obrazom, na primere kompleksov flukonazola s aminokislotami prodemonstrirovana vozmozhnost' kombinirovaniya eksperimental'nykh mass-spektrometricheskikh issledovaniy i kvantovo-khimicheskogo modelirovaniya dlya izucheniya svoystv takikh kompleksov.

Mass-spektrometricheskoye issledovaniye i teoreticheskoye modelirovaniye kompleksov flukonazola s alaninom, lizinom i treoninom