Quantitative structure-activity relationship modelling of influenza \M2 ion channels inhibitors
| Autor: | N Liudmila Ognichenko, E Victor Kuz'min, G Anatoly Artemenko, Michaela Schmidtke, G Ivanka Stankova, A Valery Shapkin, L Radoslav Chayrov, L Dancho Danalev |
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| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
Quantitative structure–activity relationship amantadine amino acids Rimantadine Strain (chemistry) Chemistry Stereochemistry molecular simplex qsar study Amantadine General Chemistry rimantadine In vitro Amino acid adamantine derivatives medicine Molecule Cytotoxicity QSAR study QD1-999 medicine.drug |
| Zdroj: | Journal of the Serbian Chemical Society, Vol 86, Iss 7-8, Pp 625-637 (2021) |
| Popis: | 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 the tested virus A/H3N2, strain Hong Kong/68 with low cytotoxicity. QSAR experiments and in vitro data also show good correlation and reveal that modified adamantine derivatives including guanidated in the lateral chain amino acid and ?-amino acids as substituents show low to none activity. |
| Databáze: | OpenAIRE |
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