Quantitative «structure-property» relationship of anti-influenza medicines


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Objective. To identify and analyze the correlations between the structural features of APIs (active pharmaceutical ingredient) of influenza drugs and their biological activity. Materials and methods. Anti-influenza drugs: neuraminidase inhibitors, M2-channel blockers, hemagglutinin inhibitor, cap- dependent endonuclease inhibitor. For the correlation analysis, two topological indices were chosen - the Wiener index (W) and the Balaban index (J). To calculate the topological indices, the «ChemicDescript» program was used. A graphical representation of the results was performed using the Origin software package (OriginLab Corporation, USA). Results. The dependences "topological index - property" are analyzed for both individual substances and groups of anti-influenza drugs. A large degeneracy of the Wiener index was revealed - a linear correlation is observed for preparations of different chemical groups. The results confirm the possibility of using the Balaban index for homologous compounds, which is especially clearly demonstrated by the group of neuraminidase inhibitors. Conclusion. Dependencies between the structure (topological indices) and the biological properties of APIs were revealed, which can be further used to predict the properties and biological activity of new influenza drugs.

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作者简介

A. Odnovorov

Medical Institute of Peoples' Friendship University of Russia

Email: mister.odn2010@yandex.ru
Post-graduate Student, Department of Pharmaceutical and Toxicological Chemistry

T. Pletneva

Medical Institute of Peoples' Friendship University of Russia

Dr.Sc. (Chem.), Professor, Department of Pharmaceutical and Toxicological Chemistry

M. Morozova

Medical Institute of Peoples' Friendship University of Russia

Ph.D. (Chem.), Associate Professor, Department of Pharmaceutical and Toxicological Chemistry

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