Density functional theory and molecular docking study to lutein molecule for COVID-19 protease inhibitors

Appl Nanosci. 2023 Jan 19;1-12. doi: 10.1007/s13204-022-02735-9. Online ahead of print.


Since the beginning of the corona pandemic, numerous scientific projects have been conducted worldwide to investigate how the new virus can be combated. Researchers are developing various vaccines and drugs at full speed - with varying degrees of success. In this work, silico screening (molecular docking analysis) is performed on twenty natural compounds, which are expected to provide valuable lead molecules and medication to treat a new condition SARS-CoV-2. Our results indicate that out of the 20 compounds on the candidate list, lutein and Polydatin, natural components of fruits and vegetables (especially egg yolk and maize) have shown an excellent performance in our docking studies through a minimum binding energy of - 9.8 kcal/mol also - 7.4 kcal/mol, separately. This indicates their potential for the inhibitory molecular interactions against COVID-19. The main intent of the research is to analyse the protein components and investigate the molecules.

Keywords: Active sites.Lutein; COVID-19; Molecular docking; Polyphenols.