Naturally Occurring Isorhamnetin Glycosides as Potential Agents Against Influenza Viruses: Antiviral and Molecular Docking Studies

Bogoyavlenskiy A. Zaitseva I. Alexyuk P. Alexyuk M. Omirtaeva E. Manakbayeva A. Moldakhanov Y. Anarkulova E. Imangazy A. Berezin V. Korulkin D. Hasan A.H. Noamaan M. Jamalis J.
19 December 2023 American Chemical Society

ACS Omega
2023 #8 Issue 50 48499 - 48514 pp.

Influenza remains one of the most widespread infections, causing an annual illness in adults and children. Therefore, the search for new antiviral drugs is one of the priorities of practical health care. Eight isorhamnetin glycosides were purified from Persicaria species, characterized by nuclear magnetic resonance spectroscopy and mass spectrometry and then evaluated as potential agents against influenza virus. A comprehensive in vitro and in vivo assessment of the compounds revealed that compound 5 displayed the most potent inhibitory activity with an EC₅₀ value of 1.2-1.3 μM, better than standard drugs (isorhamnetin 28.0-56.0 μM and oseltamivir 1.3-9.1 μM). Molecular docking results also revealed that compound 5 has the lowest binding energy (−10.7 kcal/mol) among the tested compounds and isorhamnetin (−8.1 kcal/mol). The ability of the isorhamnetin glycosides to suppress the reproduction of the influenza virus was studied on a model of a cell culture and chicken embryos. The ability of active compounds to influence the structure of the virion, as well as the activity of hemagglutinin and neuraminidase, has been demonstrated. Compound 1, 5, and 6 demonstrated the most effective inhibition of virus replication for all tested viruses. Molecular dynamics simulation techniques were run for 100 ns for compound 5 with two protein receptors Hem (1RUY) and Neu (3BEQ). These results revealed that the Hem-complex system acquired a relatively more stable conformation and even better descriptors than the other Neu-complex studied systems, suggesting that it can be an effective inhibiting drug toward hemagglutinin than neuraminidase inhibition. Based on the reported results, compound 5 can be a good candidate to be evaluated for effectiveness in preclinical testing.

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Research and Production Center for Microbiology and Virology, Almaty, 050010, Kazakhstan
Department of Chemistry and Chemical Technology, al-Farabi Kazakh National University, Almaty, 050010, Kazakhstan
Department of Chemistry, College of Science, University of Garmian, Kurdistan Region, Kalar, 46021, Iraq
Mathematics Department, Faculty of Science, Cairo University, Giza, 12613, Egypt
Department of Chemistry Faculty of Science, Universiti Teknologi Malaysia, UTM Johor Bahru, Johor, 81310, Malaysia

Research and Production Center for Microbiology and Virology
Department of Chemistry and Chemical Technology
Department of Chemistry
Mathematics Department
Department of Chemistry Faculty of Science

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