20.500.12556/RUL-134380 Inhibition of the SARS-CoV-2 3CL$^{pro}$ main protease by plant polyphenols 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 3CL $^{pro}$. Of the polyphenols in initial in-vitro screening, quercetin, ellagic acid, curcumin, epigallocatechin gallate and resveratrol showed IC$_{50}$ values of 11.8 µM to 23.4 µM. In-silico molecular dynamics simulations indicated stable interactions with the 3CL $^{pro}$ active site over 100 ns production runs. Moreover, surface plasmon resonance spectroscopy was used to measure the binding of polyphenols to 3CL $^{pro}$ in real time. Therefore, we provide evidence for inhibition of SARS-CoV-2 3CL $^{pro}$ by natural plant polyphenols, and suggest further research into the development of these novel 3CL $^{pro}$ inhibitors or biochemical probes. edible plants polyphenols COVID-19 SARS-CoV-2 3CL$^{pro}$ protease inhibitor užitne rastline fenolne spojine inhibitorji proteaz SARS-CoV-2 (virus) true false true Angleški jezik Slovenski jezik Članek v reviji 2022-01-12 10:54:59 2022-01-12 10:55:00 2022-09-13 03:54:49 0000-00-00 00:00:00 2022 0 0 10 str. pt. B, art. 131594 Vol. 373 2022 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 577.152.34:547.56 0308-8146 10.1016/j.foodchem.2021.131594 84899331 RAZ_Bahun_Miha_2022.pdf RAZ_Bahun_Miha_2022.pdf 1 8A1DABC922A155458F2690E83BFF420D 80b8f104a1743bbddb572f2e09ed4fe11eb7e728659148459bfc2c3dcd19c8e9 ad1b1de5-7390-11ec-abdb-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=152800 https://www.sciencedirect.com/science/article/pii/S0308814621026005 0 896c69f0-7390-11ec-abdb-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=152798 Biotehniška fakulteta Fakulteta za kemijo in kemijsko tehnologijo Fakulteta za farmacijo 0 0 0