Determination of biological activity of derivatives N7-aryl/benzyl-3-(8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]-pyrazin-3-yl)carboxylic acids

Abstract

The principal possibility of synthesis of tens of hundreds of thousands of compounds by combinatorial chemistry leads to the understanding of the needs for rational up to synthetic selection for most promising compounds in accordance with the requirements of a specific task. One of the most effective and efficient way to solve this problem is a computer prediction of the various properties of chemical compounds, which at this stage of development of organic chemistry can be considered as applied tool for experiment planning.

С помощью программы PASS проведен компьютерный прогноз биологической активности виртуальной библиотеки, полученной на основе базовой структуры [1,2,4]триазоло[4,3-a]пиразина. По результатам сгенерирована библиотека N7-арил/бензил-3-(8-оксо-7,8-дигидро[1,2,4]триазоло[4,3-а]-пиразин-3-ил)карбоновых кислот и их амидов и по разработанным ранее методикам осуществлен синтез ряда веществ для оценки их влияния на метаболизм липидов.