Inhibition of the SARS-CoV-2 3CLpro main protease by plant polyphenols
Abstract
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.
Keywords
užitne rastline;fenolne spojine;inhibitorji proteaz;SARS-CoV-2 (virus);polyphenols;COVID-19;SARS-CoV-2;protease inhibitor;
Data
| Language: | English |
|---|---|
| Year of publishing: | 2022 |
| Typology: | 1.01 - Original Scientific Article |
| Organization: | UL BF - Biotechnical Faculty |
| UDC: | 577.152.34:547.56 |
| COBISS: |
84899331
|
| ISSN: | 0308-8146 |
| Views: | 223 |
| Downloads: | 112 |
| Average score: | 0 (0 votes) |
| Metadata: |
|
Other data
| Secondary language: | Slovenian |
|---|---|
| Secondary keywords: | užitne rastline;fenolne spojine;inhibitorji proteaz;SARS-CoV-2 (virus); |
| Type (COBISS): | Article |
| Pages: | str. 1-10, art. 131594 |
| Volume: | ǂVol. ǂ373 |
| Issue: | ǂpart ǂB |
| Chronology: | 2022 |
| DOI: | 10.1016/j.foodchem.2021.131594 |
| ID: | 14259057 |
Recommended works:
Inhibition of the SARS-CoV-2 3CLpro main protease by plant polyphenols
2022,
no subtitle data available
Covid-19 pulmonary pathology
2022,
ǂthe ǂexperience of European pulmonary pathologists throughout the first two waves of the pandemic
ARIA-EAACI statement on asthma and COVID-19 (June 2, 2020)
2021,
no subtitle data available
Spoznajmo COVID-19 skozi lutke
2022,
diplomsko delo
Pulmonary pathology and COVID-19
2020,
lessons from autopsy