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

Abstract

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.

Network-Derived Radioresistant Breast Cancer Target with Candidate Inhibitors from Brown Algae: A Sequential Assessment from Target Selection to Quantum Chemical Calculation

“…The electronegative and electropositive potential regions of nahocol-A1 were represented in red and blue colors (Figure 7B, increasing order of ESP (electrostatic potential) regions: red < white < blue). The red regions are prone to electrophilic attack, whereas the blue regions are favorable sites for nucleophilic attack [15]. Overall, the DFT results suggest that nahocol-A1 has more favorable electronic and molecular properties than other phytochemicals.…”

Clinical Rationale for Dietary Lutein Supplementation in Post COVID-19 and mRNA Vaccine Injury Syndromes

“…Highest binding affinity amongst polyphenolic compounds (including quercetin and luteolin) against spike protein. Potential inhibition of SARS-CoV-2 protease active sites [41]. FDA selected drug candidate to block ACE2 binding affinity of spike protein [42].…”

“…ACE2 binding by the spike protein RBD is the first step in virus infection, and therefore any agent that can disrupt this binding should have therapeutic value [134]. The recently discovered molecular docking properties of lutein on spike protein's interface with ACE2 receptors [41] is therefore significant. To the extent that the SP/ACE2 interface is a key step in SP-associated pathologies, lutein's strategic interference could help mitigate a wide range of post-COVID and mRNA vaccine injury sequelae [103,135].…”

“…In this regard, a related in silico docking study [41] points to lutein's synergistic interaction with another phenolic compound, quercetin. The study predicts that, by binding to different spike protein structural locations, the combination of quercetin and lutein can enhance the destabilization of spike on the ACE2 interface.…”