Quantitative structure-activity relationship modelling of influenza М2 ion channels inhibitors Scientific paper

Main Article Content

Ivanka Stankova
https://orcid.org/0000-0002-2750-5813
Radoslav Chayrov
Michaela Schmidtke
Dancho Danalev
https://orcid.org/0000-0003-1193-7379
Liudmila Ognichenko
Agatha Rozhkova
Victor Kuz'min

Abstract

A series of adamantane derivatives (rimantadine and amantadine) incorporating amino-acid residues are investigated by simplex representation of molecular structure (SiRMS) approach in order to found correlation between chemical structures of investigated compounds and obtained data for antiviral activity and cytotoxicity. The obtained data from QSAR analysis show that adamantane derivatives containing amino acids with short aliphatic non-polar residues in the lateral chain will have good antiviral activity against tested virus A/H3N2, strain Hong Kong/68 with low cytotoxicity. QSAR experiments and in vitro data show also good correlation and reveal that modified adamantine derivatives including guanidated in the lateral chain amino acid and β-amino acids as substituents have lower or do not show any activity.

Article Details

How to Cite
[1]
I. Stankova, “Quantitative structure-activity relationship modelling of influenza М2 ion channels inhibitors: Scientific paper”, J. Serb. Chem. Soc., May 2021.
Section
Organic Chemistry

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