Липофильность BODIPY флуорофоров и их распределение в системе октанол-1–вода
https://doi.org/10.29235/1561-8331-2023-59-2-150-161
Аннотация
Выполнен синтез нескольких BODIPY флуорофоров и рассмотрено их распределение в системе октанол-1–вода. Для оценки эффективности использования расчетных методов при описании липофильности BODIPY производных обсуждены такие подходы, как XLopP3, ALogPS, WLogP, SILICOS-IT и MLogP. С помощью квантово-механических расчетов найдены гидрофобная и полярная площади молекулярных поверхностей соединений. Это позволило установить корреляцию между коэффициентом LogP и топологией молекулярной поверхности, а также определить соответствующие величины инкрементов для метильного, ацетильного и фенильного заместителей.
Ключевые слова
Об авторах
М. С. Хорецкий
Научно-исследовательский институт физико-химических проблем Белорусского государственного университета
Беларусь
Беларусь
Хорецкий Матвей Сергеевич – мл. науч. сотрудник
ул. Ленинградская, 14, 220006, Минск
Н. С. Фролова
Научно-исследовательский институт физико-химических проблем Белорусского государственного университета
Россия
Россия
Фролова Нина Степановна – науч. сотрудник
ул. Ленинградская, 14, 220006, Минск
В. М. Шкуматов
Научно-исследовательский институт физико-химических проблем Белорусского государственного университета
Россия
Россия
Шкуматов Владимир Макарович – член-корреспондент, д-р биол. наук, профессор, зав. лаб.
ул. Ленинградская, 14, 220006, Минск
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ISSN 1561-8331 (Print)
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ISSN 2524-2342 (Online)
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