Статья

Inhibition of the SARS-CoV-2 3CLpro main protease by plant polyphenols

Miha BahunDepartment of Food Science and Technology, Biotechnical Faculty, University of Ljubljana, SI-1000 Ljubljana, SloveniaMarko JukičLaboratory of Physical Chemistry and Chemical Thermodynamics, Faculty of Chemistry and Chemical Engineering, University of Maribor, SI-2000 Maribor, Slovenia; Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, SI-6000 Koper, SloveniaDomen OblakDepartment of Chemistry and Biochemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, SI-1000 Ljubljana, SloveniaLuka KranjcDepartment of Food Science and Technology, Biotechnical Faculty, University of Ljubljana, SI-1000 Ljubljana, SloveniaGregor BajcDepartment of Biology, Biotechnical Faculty, University of Ljubljana, SI-1000 Ljubljana, SloveniaMatej ButalaDepartment of Biology, Biotechnical Faculty, University of Ljubljana, SI-1000 Ljubljana, SloveniaKrištof BozovičarDepartment of Pharmaceutical Biology, Faculty of Pharmacy, University of Ljubljana, SI-1000 Ljubljana, SloveniaTomaž BratkovičDepartment of Pharmaceutical Biology, Faculty of Pharmacy, University of Ljubljana, SI-1000 Ljubljana, SloveniaČrtomir PodlipnikDepartment of Chemistry and Biochemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, SI-1000 Ljubljana, Slovenia. Electronic address: [email protected]Nataša Poklar UlrihDepartment of Food Science and Technology, Biotechnical Faculty, University of Ljubljana, SI-1000 Ljubljana, Slovenia; Centre of Excellence for Integrated Approaches in Chemistry and Biology of Proteins (CIPKeBiP), SI-1000 Ljubljana, Slovenia. Electronic address: [email protected]

2021en

ABI

Аннотация

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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Идентификаторы

DOI: 10.1016/j.foodchem.2021.131594

Цитирования и источники

Цитирований: 4Использованных источников: 0

Показатели — AkademScholar