Inhibition of the SARS-CoV-2 3CLpro main protease by plant polyphenols
2022
Bahun, Miha | Jukić, Marko | Oblak, Domen | Kranjc, Luka | Bajc, Gregor | Butala, Matej | Bozovičar, Krištof | Bratkovič, Tomaž | Podlipnik, Črtomir | Poklar Ulrih, Nataša
The abundance of polyphenols in edible plants makes them an important component of human nutrition. Considering the ongoing COVID-19 pandemic, a number of studies have investigated polyphenols as bioactive constituents. We applied in-silico molecular docking as well as molecular dynamics supported by in-vitro assays to determine the inhibitory potential of various plant polyphenols against an important SARS-CoV-2 therapeutic target, the protease 3CLᵖʳᵒ. Of the polyphenols in initial in-vitro screening, quercetin, ellagic acid, curcumin, epigallocatechin gallate and resveratrol showed IC₅₀ values of 11.8 µM to 23.4 µM. In-silico molecular dynamics simulations indicated stable interactions with the 3CLᵖʳᵒ active site over 100 ns production runs. Moreover, surface plasmon resonance spectroscopy was used to measure the binding of polyphenols to 3CLᵖʳᵒ in real time. Therefore, we provide evidence for inhibition of SARS-CoV-2 3CLᵖʳᵒ by natural plant polyphenols, and suggest further research into the development of these novel 3CLᵖʳᵒ inhibitors or biochemical probes.
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