vestichИзвестия Национальной академии наук Беларуси. Серия химических наукProceedings of the National Academy of Sciences of Belarus, Chemical Series1561-83312524-2342The Republican Unitary Enterprise Publishing House "Belaruskaya Navuka"10.29235/1561-8331-2026-62-3-215-221vestich-1029Research ArticleОРГАНИЧЕСКАЯ ХИМИЯORGANIC CHEMISTRYПротивовирусная активность содержащих адамантан азотистых гетероциклов и результаты квантово-химических расчетовAntiviral activity of adamantane-containing nitrogen heterocycles and results of quantum chemical calculationsДикусарЕ. А.DikusarE. A.

Дикусар Евгений Анатольевич – кандидат химических наук, старший научный сотрудник

ул. Сурганова, 13, 220072, Минск

Dikusar Evgenij A. – Ph. D. (Chemistry), Senior Researcher

13, Surganov Str., 220072, Minsk

dikusar@ifoch.bas-net.byМаргунЕ. Н.MargunE. N.

Маргун Екатерина Николаевна – младший научный сотрудник

ул. Сурганова, 13, 220072, Минск

Margun Ekaterina N. – Junior Researcher 

13, Surganov Str., 220072, Minsk

margynen0555@gmail.comПоткинВ. И.PotkinV. I.

Поткин Владимир Иванович – академик, доктор химических наук, профессор, заведующий лабораторией

ул. Сурганова, 13, 220072, Минск

Potkin Vladimir I. – Academician, Dr. Sci. (Chemistry), Professor, Head of the Laboratory

13, Surganov Str., 220072, Minsk

potkin@ifoch.bas-net.byИнститут физико-органической химии Национальной академии наук БеларусиБеларусьInstitute of Physical Organic Chemistry of the National Academy of Sciences of BelarusBelarus202629082026623215221Copyright © Дикусар Е.А., Маргун Е.Н., Поткин В.И., 20262026Дикусар Е.А., Маргун Е.Н., Поткин В.И.Dikusar E.A., Margun E.N., Potkin V.I.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://vestichem.belnauka.by/jour/article/view/1029

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.

The antiviral activity of 17 adamantane containing nitrogenous heterocyclic compounds against the vaccinia virus in Vero cell culture was studied and the data obtained were compared with the results of ab initio quantum chemical calculations using the DFT method (density functional theory). By analyzing the calculated descriptors of the studied molecules, namely, the energy differences of the frontier molecular orbitals and dipole moments, as well as their antiviral activity data, a convenient method for pre-screening the least active compounds has been developed, which allows for the optimization of the search process for new biologically active substanses.

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The authors declare that there are no conflicts of interest present.