Противовирусная активность содержащих адамантан азотистых гетероциклов и результаты квантово-химических расчетов

Изучена противовирусная активность 17 содержащих адамантан азотистых гетероциклических соединений в отношении вируса осповакцины в культуре клеток Vero и проведено сопоставление полученных данных с результатами квантово-химических расчетов ab initio методом DFT (теории функционала плотности, англ. density functional theory). Методом анализа расчетных дескрипторов исследованных молекул, а именно разности энергий граничных орбиталей и дипольных моментов, а также данных их противовирусной активности разработан удобный способ предварительной выбраковки наименее активных соединений, что позволяет оптимизировать процесс поиска новых биологически активных веществ.

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