danДоклады Национальной академии наук БеларусиDoklady of the National Academy of Sciences of Belarus1561-83232524-2431The Republican Unitary Enterprise Publishing House "Belaruskaya Navuka"10.29235/1561-8323-2018-62-5-576-584dan-555Research ArticleХИМИЯCHEMISTRYМолекулярная динамика структурных комплексов потенциальных ингибиторов ВИЧ-1 с белком gp120 оболочки вирусаMolecular dynamics for structural complexes of potential HIV-1 inhibitors with the viral envelope gp120 proteinКашинИ. А.KashynI. A.

Кашин Иван Александрович - кандидат химических наук, старший научный сотрудник.

Ул. Сурганова, 6, 220012, Минск 

Kashyn Ivan Aleksandrovich - Ph. D. (Chemistry), Senior researcher.

6, Surganov Str., 220072, Minsk

lighkia@gmail.comНиколаевГ. И.NikolaevG. I.

Николаев Григорий Игоревич - аспирант.

Ул. Сурганова, 6, 220012, Минск

Nikolaev Gregory Igorevich - Postgraduate student.

6, Surganov Str., 220072, Minsk

reshaemvsem@gmail.comТузиковА. В.TuzikovM. A.

Тузиков Александр Васильевич - член-корреспондент, доктор физико-математических наук, профессор, директор.

Ул. Сурганова, 6, 220072, Минск 

Tuzikov Alexander Vasilevich - Corresponding Member, D. Sc. (Physics and Mathematics), Professor, Director.

6, Surganov Str., 220072, Minsk

tuzikov@newman.bas-net.byАндриановА. М.AndrianovA. M.

Андрианов Александр Михайлович - доктор химических наук, главный научный сотрудник.

Ул. Купревича, 5/2, 220141, Минск

Andrianov Alexander Mikhailovich - D. Sc. (Chemistry), Chief researcher.

5/2, Kuprevich Str., 220141, Minsk

andrianov@iboch.bas-net.byНациональная академия наук Беларуси, Объединенный институт проблем информатикиUnited Institute of Informatics Problems of the National Academy of Sciences of BelarusНациональная академия наук Беларуси, Институт биоорганической химииNational Academy of Sciences of Belarus, Institute of Bioorganic Chemistry201830102018625576584Copyright © Кашин И.А., Николаев Г.И., Тузиков А.В., Андрианов А.М., 20182018Кашин И.А., Николаев Г.И., Тузиков А.В., Андрианов А.М.Kashyn I.A., Nikolaev G.I., Tuzikov M.A., Andrianov A.M.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://doklady.belnauka.by/jour/article/view/555

Проведены молекулярно-динамические расчеты структурных комплексов потенциальных ингибиторов ВИЧ-1 с белком gp120 оболочки вируса. Рассчитаны свободные энергии образования этих надмолекулярных структур и вклады индивидуальных аминокислотных остатков белка gp120 ВИЧ-1 в энтальпию связывания. Идентифицированы остатки gp120, критические для взаимодействия с лигандами. На основе полученных данных отобраны пять соединений, перспективных для синтеза и тестирования на противовирусную активность. Предсказано, что эти соединения могут быть использованы для разработки новых эффективных анти-ВИЧ препаратов с широким спектром действия.

Molecular dynamics simulations for the structural complexes of potential HIV-1 inhibitors with the viral envelope gp120 protein were carried out. Free energies of the formation of these supramolecular structures and contributions of individual amino-acid residues of gp120 to the enthalpy binding were calculated. The residues of gp120 critical for interactions with the ligands were identified. Based on the data obtained, five compounds promising for synthesis and testing for antiviral activity were selected. It is suggested that these compounds may be successfully used in the design of novel, potent and broad anti-HIV drugs.

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