Количественное соотношение «структура-активность» (QSAR) биосоединения ацилализарина красного, производного корней марены красильной, и его свойств в аспектах ADMET в качестве вещества-кандидата, препятствующего развитию рака молочной железы, в сравнении с белковым рецептором ММП-9: исследование in silico

Ализарин представляет собой полициклическое соединение, выделенное из корней растения марена красильная (Rubia tinctorum), которое потенциально может представлять интерес как средство в лечении рака молочной железы. Повысить противораковую активность можно путем модификации структуры вещества с получением производных в виде замещения группы в метаположении с применением ацила. Цель данной работы — прогнозирование противоракового действия ализарина и его производных на рецепторе ММП-9 при помощи молекулярного докинга. Важные факторы биологической активности будут определены с помощью количественного соотношения структура-активность (QSAR) и прогнозируемых параметров всасывания, распределения, метаболизма, выведения и токсичности (ADMET). С помощью инструмента MVD был осуществлен молекулярный докинг рецептора MMP 9 (4WZV.pdb). LogP, Etot и MR — это физико-химические параметры, которые исследуются для получения QSAR. Для анализа QSAR использовался пакет программ обработки статистических данных (SPSS). Программа pkCSM использовалась для определения прогнозируемых параметров ADMET. Согласно результатам докинга, ацильные производные ализарина имеют более низкую степень переранжирования, нежели ализарин. Результаты анализа параметров QSAR показали, что logP и Etot оказали наибольшее влияние на активность соединения ализарина и его производных. Результаты прогноза параметров ADMET показывают, что ацилализарин менее вреден, и превосходит ализарин по своим полезным свойствам. Показано, что можно синтезировать производные ацилализарина, в частности октаноат ализарина, для их использования в качестве средства лечения рака молочной железы.

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