Flavonoids and flavonoid glycosides as natural weapons against virus replication. Theoretical approach on influenza and SARS-CoV-2


Daniel I. Hădărugă

Volume 27, Issue 1;
Pages: 81-87; 2021
ISSN: 2069-0053 (print) (former ISSN: 1453-1399), Agroprint;
ISSN (online): 2068-9551

Flavonoids and flavonoid glycosides are natural antioxidants having various biological activities. Among these, the inhibition of enzymes responsible for virus replication is widely studied. The goal of the study was to evaluate the correlation of the inhibition effect of flavonoids, flavonoid glycosides and some aurones against AH1N1 and AH3N1 virus replication and extending the results for evaluating the inhibition effect on the SARS-CoV-2 enzymatic activity. Twenty-five compounds were subjected to molecular modeling and conformational analysis in order to obtain structural parameters that were correlated with the neuraminidase or polymerase inhibitory activities (QSARs). The best QSARs were obtained using the average Broto-Moreau autocorrelation and 3D topological distance based autocorrelation parameters, with correlation coefficients for inhibitory activity against AH1N1 neuraminidase of r = 0.792 (AATS6v parameter) or r = 0.838 (TDB6m parameter), and against AH3N2 polymerase of r = 0.714 for TDB5m parameter. The most active compounds were evaluated for their efficacy on the interaction with SARS-CoV-2 protease using docking experiments. The best results were obtained with an aurone structure, (2E)-6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one. As a conclusion, these natural derivatives can be good candidates for evaluating the inhibition effect against SARS-CoV-2 replication.
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