Quantitative «structure-property» relationship of anti-influenza medicines
- Authors: Odnovorov A.I1, Pletneva T.V1, Morozova M.A1
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Affiliations:
- Medical Institute of Peoples' Friendship University of Russia
- Issue: Vol 23, No 4 (2020)
- Pages: 25-32
- Section: Articles
- URL: https://journals.eco-vector.com/1560-9596/article/view/112737
- DOI: https://doi.org/10.29296/25877313-2020-04-04
- ID: 112737
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Abstract
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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About the authors
A. I Odnovorov
Medical Institute of Peoples' Friendship University of Russia
Email: mister.odn2010@yandex.ru
Post-graduate Student, Department of Pharmaceutical and Toxicological Chemistry
T. V Pletneva
Medical Institute of Peoples' Friendship University of RussiaDr.Sc. (Chem.), Professor, Department of Pharmaceutical and Toxicological Chemistry
M. A Morozova
Medical Institute of Peoples' Friendship University of RussiaPh.D. (Chem.), Associate Professor, Department of Pharmaceutical and Toxicological Chemistry
References
- Iuliano A.D., Roguski K.M., Chang H.H., et al. Estimates of global seasonal influenza-associated respiratory mortality: a modelling study. Lancet. 2018; 391(10127): 1285-300.
- Сулима Д.Л., Карев В.Е., Жданов К.В. Гипертоксический грипп. Журнал инфектологии. 2010; 2(1): 75-79.
- Bearman G.M., Shankaran S., Elam K. Treatment of severe cases of pandemic (H1N1) 2009 influenza: review of antivirals and adjuvant therapy. Recent Pat Antiinfect Drug Discov. 2010; 5(2): 152-156.
- Fiore A.E., Fry A., Shay D., et al. Antiviral agents for the treatment and chemoprophylaxis of influenza: recommendations of the Advisory Committee on Immunization Practices (ACIP). MMWR Recomm Rep. 2011; 60(1): 1-24.
- Hurt A.C., Holien J.K., Parker M.W., Barr I.G. Oseltamivir resistance and the H274Y neuraminidase mutation in seasonal, pandemic and highly pathogenic influenza viruses. Drugs. 2009; 69(18): 2523-2531.
- Percival A. Impact of chemical structure on quinolone potency, spectrum and side effects. J. Antimicrob. Chemother. 1991; 28 Suppl: 1-8.
- Karelson M. Molecular descriptors in QSAR/QSPR. John Wiley& Sons. New York. 2000: 160-190.
- Lucic B., Lukovits I., Nikolic S., Trinajstic N. Distance-related indexes in the quantitative structure-property relationship modeling. J. Chem. Inf. Comput. Sci. 2001; 41(3): 527-35.
- Шибнев В.А., Гараев Т.М., Финогенова М.П. и др. Новые производные адамантана, способные преодолеть резистентность вирусов гриппа A(H1N1) pdm2009 и A(H3N2) к «ремантадину». Бюллетень экспериментальной биологии и медицины. 2012; 153(2): 200-202.
- Щелканов М.Ю., Шибнев В.А., Финогенова М.П. и др. Противовирусная активность производных адамантана вотношении вируса гриппа A(H1N1) pdm09 на модели in vivo. Вопросы вирусологии. 2014; 59(2): 37-40.
- Попов П.И. Chemic Pen. Свидетельство об официальной регистрации программ для ЭВМ № 2005612073. Роспатент. 2005.
- Попов П.И. Chemic Descript. Свидетельство об официальной регистрации программы для ЭВМ № 2003612305. Роспатент. 2003.
- Wiener H. Structural Determination of Paraffin Boiling Points. J. Am. Chem. Soc. 1947; 69: 17-20.
- Balaban A.T. Highly Discriminating Distance Based Topological Indices. Chem. Phys. Lett. 1982; 89: 399-404.
- Gini G. QSAR: What Else? Methods Mol. Biol. 2018; 1800: 79-105.
- Gini G. QSAR Methods. Methods Mol. Biol. 2016; 1425: 1 -20.
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